============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 89 rings ring int. center anis. iso. TRP 2 1.040 -26.897 -26.782 38.600 -99.200 -91.000 TRP6 2 1.020 -27.946 -27.023 40.705 -99.200 -91.000 TYR 21 0.840 -39.289 -9.506 7.134 -99.200 -91.000 TRP 46 1.040 -15.670 -18.069 24.530 -99.200 -91.000 TRP6 46 1.020 -14.634 -16.396 23.221 -99.200 -91.000 TYR 51 0.840 -17.489 -15.143 40.351 -99.200 -91.000 PHE 59 1.000 -9.564 -14.234 43.226 -99.200 -91.000 TRP 61 1.040 -16.678 -9.515 49.515 -99.200 -91.000 TRP6 61 1.020 -18.404 -8.167 48.634 -99.200 -91.000 PHE 70 1.000 2.663 -12.871 45.397 -99.200 -91.000 TYR 85 0.840 -2.654 10.592 28.846 -99.200 -91.000 PHE 100 1.000 -9.941 2.429 14.867 -99.200 -91.000 TRP 103 1.040 -18.729 0.829 13.043 -99.200 -91.000 TRP6 103 1.020 -20.893 1.346 12.223 -99.200 -91.000 HIS 109 0.900 -22.822 1.300 23.798 -99.200 -91.000 PHE 113 1.000 -26.859 -2.070 29.591 -99.200 -91.000 HIS 124 0.900 -31.894 4.914 53.869 -99.200 -91.000 TYR 132 0.840 -23.213 6.939 56.192 -99.200 -91.000 PHE 140 1.000 -15.761 -5.593 44.650 -99.200 -91.000 PHE 144 1.000 -11.510 7.830 45.646 -99.200 -91.000 PHE 160 1.000 -17.804 -2.054 40.206 -99.200 -91.000 PHE 161 1.000 -24.586 0.613 43.867 -99.200 -91.000 PHE 165 1.000 -27.395 -12.439 41.085 -99.200 -91.000 TYR 172 0.840 -29.130 -18.071 42.044 -99.200 -91.000 PHE 186 1.000 -27.958 -14.126 16.933 -99.200 -91.000 TYR 193 0.840 -34.371 -1.175 13.614 -99.200 -91.000 TRP 219 1.040 -39.282 18.803 13.887 -99.200 -91.000 TRP6 219 1.020 -39.471 16.935 12.444 -99.200 -91.000 HIS 221 0.900 -30.187 23.188 9.797 -99.200 -91.000 TYR 225 0.840 -32.228 17.161 16.882 -99.200 -91.000 PHE 228 1.000 -36.322 15.866 23.979 -99.200 -91.000 PHE 238 1.000 -26.970 16.545 38.636 -99.200 -91.000 PHE 248 1.000 -30.918 13.053 21.888 -99.200 -91.000 PHE 253 1.000 -33.253 0.752 28.494 -99.200 -91.000 HIS 265 0.900 -27.486 5.227 19.721 -99.200 -91.000 HIS 272 0.900 -36.682 1.763 10.256 -99.200 -91.000 HIS 285 0.900 -47.011 -3.634 -3.791 -99.200 -91.000 TRP 286 1.040 -43.943 -4.735 0.230 -99.200 -91.000 TRP6 286 1.020 -41.599 -4.419 0.167 -99.200 -91.000 TYR 292 0.840 -39.952 -2.358 12.777 -99.200 -91.000 PHE 302 1.000 -24.535 1.515 7.258 -99.200 -91.000 PHE 308 1.000 -17.668 -9.536 10.791 -99.200 -91.000 TYR 311 0.840 -14.169 -1.138 14.482 -99.200 -91.000 TRP 323 1.040 -6.871 -14.321 15.546 -99.200 -91.000 TRP6 323 1.020 -6.457 -16.223 16.876 -99.200 -91.000 TYR 327 0.840 -20.807 -16.272 5.500 -99.200 -91.000 TYR 330 0.840 -26.929 -21.032 10.473 -99.200 -91.000 PHE 342 1.000 -16.637 -8.953 21.787 -99.200 -91.000 PHE 344 1.000 -14.911 -7.207 32.139 -99.200 -91.000 PHE 346 1.000 -15.690 -3.925 20.372 -99.200 -91.000 PHE 348 1.000 -10.323 -2.039 20.719 -99.200 -91.000 HIS 350 0.900 -13.928 1.916 28.161 -99.200 -91.000 TYR 364 0.840 -15.433 19.139 6.824 -99.200 -91.000 TRP 367 1.040 -21.051 25.931 13.950 -99.200 -91.000 TRP6 367 1.020 -22.301 25.865 15.956 -99.200 -91.000 HIS 376 0.900 -14.979 17.856 32.330 -99.200 -91.000 PHE 379 1.000 -17.903 11.963 30.067 -99.200 -91.000 PHE 380 1.000 -25.210 9.884 31.152 -99.200 -91.000 TRP 383 1.040 -26.656 21.537 27.555 -99.200 -91.000 TRP6 383 1.020 -25.771 23.514 26.623 -99.200 -91.000 PHE 421 1.000 -23.458 12.976 35.340 -99.200 -91.000 HIS 425 0.900 -23.857 6.940 42.492 -99.200 -91.000 HIS 428 0.900 -19.910 16.326 35.180 -99.200 -91.000 PHE 430 1.000 -18.675 7.602 40.093 -99.200 -91.000 HIS 443 0.900 -19.072 -9.128 34.134 -99.200 -91.000 TYR 448 0.840 -0.953 -10.873 30.082 -99.200 -91.000 TRP 451 1.040 -8.558 -14.521 29.848 -99.200 -91.000 TRP6 451 1.020 -10.268 -15.765 28.794 -99.200 -91.000 PHE 454 1.000 -9.824 -19.299 24.927 -99.200 -91.000 TYR 483 0.840 -2.342 -6.343 38.646 -99.200 -91.000 TRP 492 1.040 -9.838 -2.620 30.214 -99.200 -91.000 TRP6 492 1.020 -8.953 -0.700 31.265 -99.200 -91.000 PHE 518 1.000 -16.294 -8.313 16.417 -99.200 -91.000 PHE 527 1.000 -32.916 -14.605 9.948 -99.200 -91.000 TRP 528 1.040 -22.436 -12.770 7.460 -99.200 -91.000 TRP6 528 1.020 -21.889 -11.120 9.065 -99.200 -91.000 TRP 529 1.040 -23.346 -9.108 4.407 -99.200 -91.000 TRP6 529 1.020 -23.030 -8.688 2.103 -99.200 -91.000 PHE 535 1.000 -30.122 -8.658 2.924 -99.200 -91.000 PHE 546 1.000 -26.063 -0.912 2.659 -99.200 -91.000 PHE 548 1.000 -20.754 6.368 9.523 -99.200 -91.000 HIS 557 0.900 -29.636 19.677 5.564 -99.200 -91.000 HIS 564 0.900 -11.106 4.906 0.810 -99.200 -91.000 PHE 566 1.000 -14.993 3.149 9.964 -99.200 -91.000 TYR 571 0.840 -12.744 20.917 3.698 -99.200 -91.000 HIS 573 0.900 -5.393 14.990 -1.434 -99.200 -91.000 PHE 575 1.000 -13.140 15.783 4.464 -99.200 -91.000 TRP 589 1.040 -34.467 -4.534 -0.749 -99.200 -91.000 TRP6 589 1.020 -32.174 -4.216 -1.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3faqA1 SER 1 HA 0.11 -0.05 0.18 -0.75 4.49 3.97 3faqA1 SER 1 HB2 0.04 0.04 0.07 -0.04 3.95 4.06 3faqA1 SER 1 HB3 0.05 -0.03 0.06 -0.04 3.93 3.97 3faqA1 TRP 2 H 0.32 0.05 0.07 -0.55 7.97 7.86 3faqA1 TRP 2 HA 0.01 -0.02 0.27 -0.75 4.62 4.13 3faqA1 TRP 2 HB2 0.02 -0.02 0.15 -0.04 3.23 3.34 3faqA1 TRP 2 HB3 0.02 0.06 0.04 -0.04 3.23 3.31 3faqA1 TRP 2 HD1 0.04 0.18 0.00 -0.04 7.22 7.40 3faqA1 TRP 2 HE1 0.05 -0.04 0.01 -0.04 10.20 10.18 3faqA1 TRP 2 HE3 0.00 0.07 0.03 -0.04 7.59 7.65 3faqA1 TRP 2 HZ2 0.02 -0.02 0.04 -0.04 7.44 7.44 3faqA1 TRP 2 HZ3 -0.01 0.03 0.01 -0.04 7.13 7.11 3faqA1 TRP 2 HH2 -0.02 0.00 0.03 -0.04 7.19 7.15 3faqA1 GLU 3 H -2.48 0.00 0.15 -0.55 8.60 5.73 3faqA1 GLU 3 HA -0.42 0.08 0.43 -0.75 4.29 3.64 3faqA1 GLU 3 HB2 -0.85 0.05 0.13 -0.04 2.09 1.37 3faqA1 GLU 3 HB3 -1.44 -0.04 0.12 -0.04 1.99 0.59 3faqA1 GLU 3 HG2 -0.13 -0.36 -0.31 -0.04 2.34 1.50 3faqA1 GLU 3 HG3 -0.22 0.08 0.01 -0.04 2.34 2.18 3faqA1 VAL 4 H -0.12 0.12 0.13 -0.55 8.24 7.83 3faqA1 VAL 4 HA 0.07 0.24 0.91 -0.75 4.13 4.59 3faqA1 VAL 4 HB 0.04 0.01 0.17 -0.04 2.12 2.30 3faqA1 VAL 4 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 3faqA1 VAL 4 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.91 3faqA1 GLY 5 H -0.02 0.03 -0.22 -0.55 8.43 7.68 3faqA1 GLY 5 HA2 0.04 0.14 0.48 -0.51 4.01 4.16 3faqA1 GLY 5 HA3 0.01 0.05 0.38 -0.51 4.01 3.95 3faqA1 CYS 6 H 0.09 0.17 0.08 -0.55 8.50 8.29 3faqA1 CYS 6 HA 0.06 0.16 0.75 -0.75 4.58 4.80 3faqA1 CYS 6 HB2 0.20 -0.05 0.02 -0.04 2.97 3.10 3faqA1 CYS 6 HB3 0.15 0.03 -0.06 -0.04 2.97 3.05 3faqA1 GLY 7 H 0.05 0.13 0.18 -0.55 8.43 8.25 3faqA1 GLY 7 HA2 -0.01 0.02 0.17 -0.51 4.01 3.68 3faqA1 GLY 7 HA3 0.01 0.20 0.84 -0.51 4.01 4.55 3faqA1 ALA 8 H -0.04 0.22 0.13 -0.55 8.40 8.16 3faqA1 ALA 8 HA -0.03 0.06 0.78 -0.75 4.34 4.39 3faqA1 ALA 8 HB3 -0.09 0.11 0.13 -0.04 1.41 1.52 3faqA1 PRO 9 HA -0.01 0.21 0.45 -0.51 4.44 4.58 3faqA1 PRO 9 HB2 0.01 -0.02 -0.12 -0.04 2.28 2.10 3faqA1 PRO 9 HB3 0.02 0.01 0.13 -0.04 2.02 2.13 3faqA1 PRO 9 HG2 0.01 -0.03 -0.02 -0.04 2.03 1.95 3faqA1 PRO 9 HG3 0.01 0.11 0.00 -0.04 2.03 2.11 3faqA1 PRO 9 HD2 -0.00 -0.04 -0.08 -0.04 3.68 3.52 3faqA1 PRO 9 HD3 -0.01 0.18 -0.03 -0.04 3.65 3.75 3faqA1 VAL 10 H 0.02 0.22 0.13 -0.55 8.24 8.05 3faqA1 VAL 10 HA 0.01 0.11 0.69 -0.75 4.13 4.18 3faqA1 VAL 10 HB 0.03 -0.01 0.13 -0.04 2.12 2.23 3faqA1 VAL 10 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.92 3faqA1 VAL 10 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 3faqA1 PRO 11 HA 0.01 0.06 0.21 -0.51 4.44 4.21 3faqA1 PRO 11 HB2 0.01 -0.03 0.15 -0.04 2.28 2.37 3faqA1 PRO 11 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 3faqA1 PRO 11 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 3faqA1 PRO 11 HG3 0.00 0.10 -0.01 -0.04 2.03 2.08 3faqA1 PRO 11 HD2 0.01 0.06 0.13 -0.04 3.68 3.83 3faqA1 PRO 11 HD3 0.00 0.43 0.30 -0.04 3.65 4.35 3faqA1 LEU 12 H 0.01 0.09 0.07 -0.55 8.37 7.99 3faqA1 LEU 12 HA 0.01 -0.08 0.32 -0.75 4.35 3.85 3faqA1 LEU 12 HB2 0.01 0.04 0.12 -0.04 1.64 1.76 3faqA1 LEU 12 HB3 0.01 0.01 0.07 -0.04 1.64 1.70 3faqA1 LEU 12 HG 0.01 -0.04 0.15 -0.04 1.64 1.71 3faqA1 LEU 12 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 3faqA1 LEU 12 HD23 0.01 -0.00 0.05 -0.04 0.89 0.90 3faqA1 VAL 13 H 0.02 -0.03 0.07 -0.55 8.24 7.74 3faqA1 VAL 13 HA 0.03 0.17 0.62 -0.75 4.13 4.19 3faqA1 VAL 13 HB 0.03 -0.09 0.12 -0.04 2.12 2.14 3faqA1 VAL 13 HG13 0.04 -0.04 -0.21 -0.04 0.97 0.72 3faqA1 VAL 13 HG23 0.03 0.10 0.07 -0.04 0.95 1.12 3faqA1 LYS 14 H 0.02 0.01 0.03 -0.55 8.42 7.93 3faqA1 LYS 14 HA 0.02 -0.06 0.36 -0.75 4.32 3.89 3faqA1 LYS 14 HB2 0.02 0.01 -0.29 -0.04 1.87 1.56 3faqA1 LYS 14 HB3 0.02 0.05 0.06 -0.04 1.79 1.87 3faqA1 LYS 14 HG2 0.01 -0.06 0.01 -0.04 1.46 1.38 3faqA1 LYS 14 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 3faqA1 LYS 14 HD2 0.02 0.07 -0.04 -0.04 1.69 1.69 3faqA1 LYS 14 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 3faqA1 LYS 14 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 3faqA1 LYS 14 HE3 0.01 0.03 -0.08 -0.04 2.99 2.91 3faqA1 CYS 15 H 0.03 0.03 0.06 -0.55 8.50 8.07 3faqA1 CYS 15 HA 0.03 0.12 0.44 -0.75 4.58 4.42 3faqA1 CYS 15 HB2 0.03 0.00 0.10 -0.04 2.97 3.07 3faqA1 CYS 15 HB3 0.04 -0.03 0.02 -0.04 2.97 2.96 3faqA1 ASP 16 H 0.03 0.14 0.20 -0.55 8.40 8.22 3faqA1 ASP 16 HA 0.02 0.19 0.59 -0.75 4.63 4.67 3faqA1 ASP 16 HB2 0.02 0.09 0.12 -0.04 2.71 2.90 3faqA1 ASP 16 HB3 0.02 -0.06 0.14 -0.04 2.70 2.76 3faqA1 GLU 17 H 0.04 0.09 -0.00 -0.55 8.60 8.18 3faqA1 GLU 17 HA 0.03 0.09 0.31 -0.75 4.29 3.96 3faqA1 GLU 17 HB2 0.01 0.12 -0.35 -0.04 2.09 1.84 3faqA1 GLU 17 HB3 0.01 0.00 0.21 -0.04 1.99 2.17 3faqA1 GLU 17 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 3faqA1 GLU 17 HG3 0.03 -0.03 -0.22 -0.04 2.34 2.08 3faqA1 ASN 18 H 0.02 -0.45 -0.32 -0.55 8.53 7.23 3faqA1 ASN 18 HA -0.01 0.13 0.54 -0.75 4.76 4.66 3faqA1 ASN 18 HB2 -0.00 0.10 -0.12 -0.04 2.88 2.81 3faqA1 ASN 18 HB3 -0.02 -0.08 -0.01 -0.04 2.79 2.65 3faqA1 ASN 18 HD21 -0.01 -0.08 0.07 -0.04 7.03 6.97 3faqA1 ASN 18 HD22 -0.02 -0.03 0.12 -0.04 7.74 7.78 3faqA1 SER 19 H 0.01 -0.32 0.01 -0.55 8.46 7.61 3faqA1 SER 19 HA -0.09 0.12 0.50 -0.75 4.49 4.27 3faqA1 SER 19 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 3faqA1 SER 19 HB3 0.01 0.04 0.12 -0.04 3.93 4.06 3faqA1 PRO 20 HA -0.02 0.19 0.60 -0.51 4.44 4.70 3faqA1 PRO 20 HB2 -0.38 0.05 0.13 -0.04 2.28 2.04 3faqA1 PRO 20 HB3 -0.23 0.05 0.10 -0.04 2.02 1.89 3faqA1 PRO 20 HG2 -1.90 0.00 -0.07 -0.04 2.03 0.02 3faqA1 PRO 20 HG3 -0.56 -0.00 0.05 -0.04 2.03 1.47 3faqA1 PRO 20 HD2 -0.37 -0.01 0.24 -0.04 3.68 3.49 3faqA1 PRO 20 HD3 -0.23 0.26 0.21 -0.04 3.65 3.85 3faqA1 TYR 21 H -0.17 -0.03 -0.42 -0.55 8.29 7.12 3faqA1 TYR 21 HA -0.30 0.22 0.93 -0.75 4.56 4.66 3faqA1 TYR 21 HB2 -0.12 -0.07 -0.02 -0.04 3.06 2.82 3faqA1 TYR 21 HB3 -0.18 0.09 0.01 -0.04 2.98 2.86 3faqA1 TYR 21 HD2 -0.11 0.07 -0.09 -0.04 7.15 6.98 3faqA1 TYR 21 HE2 -0.12 -0.01 -0.09 -0.04 6.85 6.60 3faqA1 ARG 22 H -0.37 0.12 0.08 -0.55 8.46 7.74 3faqA1 ARG 22 HA -0.59 0.04 0.35 -0.75 4.34 3.39 3faqA1 ARG 22 HB2 -0.21 0.02 0.00 -0.04 1.90 1.67 3faqA1 ARG 22 HB3 -0.19 0.06 0.05 -0.04 1.80 1.68 3faqA1 ARG 22 HG2 -0.67 -0.04 -0.03 -0.04 1.67 0.89 3faqA1 ARG 22 HG3 -0.49 0.02 0.02 -0.04 1.67 1.17 3faqA1 ARG 22 HD2 -0.06 0.06 -0.03 -0.04 3.22 3.16 3faqA1 ARG 22 HD3 -0.06 -0.03 -0.06 -0.04 3.22 3.03 3faqA1 THR 23 H -0.08 0.11 0.08 -0.55 8.28 7.85 3faqA1 THR 23 HA -0.01 0.15 0.58 -0.75 4.39 4.36 3faqA1 THR 23 HB 0.03 -0.12 0.16 -0.04 4.32 4.34 3faqA1 THR 23 HG23 0.02 0.02 -0.01 -0.04 1.22 1.20 3faqA1 ILE 24 H 0.03 0.09 0.11 -0.55 8.25 7.92 3faqA1 ILE 24 HA 0.04 0.25 0.59 -0.75 4.18 4.30 3faqA1 ILE 24 HB 0.04 -0.12 -0.03 -0.04 1.89 1.74 3faqA1 ILE 24 HG12 0.03 -0.07 -0.08 -0.04 1.49 1.33 3faqA1 ILE 24 HG13 0.05 0.01 -0.10 -0.04 1.21 1.12 3faqA1 ILE 24 HG23 0.06 0.15 -0.72 -0.04 0.93 0.38 3faqA1 ILE 24 HD13 0.07 0.07 -0.10 -0.04 0.88 0.87 3faqA1 THR 25 H 0.05 -0.00 0.04 -0.55 8.28 7.82 3faqA1 THR 25 HA 0.08 0.50 0.57 -0.75 4.39 4.79 3faqA1 THR 25 HB 0.06 0.04 0.20 -0.04 4.32 4.58 3faqA1 THR 25 HG23 0.05 0.03 0.09 -0.04 1.22 1.34 3faqA1 GLY 26 H 0.10 0.12 -0.66 -0.55 8.43 7.45 3faqA1 GLY 26 HA2 0.26 0.05 0.20 -0.51 4.01 4.00 3faqA1 GLY 26 HA3 0.26 0.14 0.59 -0.51 4.01 4.49 3faqA1 ASP 27 H 0.10 -0.11 -0.50 -0.55 8.40 7.35 3faqA1 ASP 27 HA 0.13 0.25 0.51 -0.75 4.63 4.77 3faqA1 ASP 27 HB2 0.07 -0.12 0.04 -0.04 2.71 2.66 3faqA1 ASP 27 HB3 0.07 0.01 -0.07 -0.04 2.70 2.68 3faqA1 CYS 28 H 0.10 0.61 0.28 -0.55 8.50 8.95 3faqA1 CYS 28 HA 0.08 0.02 0.29 -0.75 4.58 4.22 3faqA1 CYS 28 HB2 0.07 0.22 0.09 -0.04 2.97 3.30 3faqA1 CYS 28 HB3 0.07 -0.10 0.14 -0.04 2.97 3.04 3faqA1 ASN 29 H 0.14 0.29 -0.40 -0.55 8.53 8.00 3faqA1 ASN 29 HA 0.12 0.03 0.35 -0.75 4.76 4.51 3faqA1 ASN 29 HB2 -0.21 0.10 0.06 -0.04 2.88 2.79 3faqA1 ASN 29 HB3 0.16 0.01 0.18 -0.04 2.79 3.10 3faqA1 ASN 29 HD21 -0.55 -0.20 0.04 -0.04 7.03 6.28 3faqA1 ASN 29 HD22 -1.09 0.07 -0.00 -0.04 7.74 6.68 3faqA1 ASN 30 H 0.19 0.21 0.00 -0.55 8.53 8.38 3faqA1 ASN 30 HA 0.19 0.05 0.51 -0.75 4.76 4.76 3faqA1 ASN 30 HB2 0.23 0.14 0.15 -0.04 2.88 3.36 3faqA1 ASN 30 HB3 0.16 0.16 0.14 -0.04 2.79 3.21 3faqA1 ASN 30 HD21 0.10 0.20 0.14 -0.04 7.03 7.43 3faqA1 ASN 30 HD22 0.22 0.12 0.11 -0.04 7.74 8.15 3faqA1 ARG 31 H 0.12 0.20 0.17 -0.55 8.46 8.40 3faqA1 ARG 31 HA 0.06 0.12 0.29 -0.75 4.34 4.06 3faqA1 ARG 31 HB2 0.08 -0.00 0.15 -0.04 1.90 2.09 3faqA1 ARG 31 HB3 0.05 -0.01 -0.10 -0.04 1.80 1.70 3faqA1 ARG 31 HG2 0.03 -0.03 0.06 -0.04 1.67 1.69 3faqA1 ARG 31 HG3 0.03 0.08 0.05 -0.04 1.67 1.80 3faqA1 ARG 31 HD2 0.03 0.02 0.05 -0.04 3.22 3.28 3faqA1 ARG 31 HD3 0.03 -0.04 0.02 -0.04 3.22 3.19 3faqA1 ARG 32 H 0.08 0.04 -0.31 -0.55 8.46 7.72 3faqA1 ARG 32 HA 0.04 0.20 0.75 -0.75 4.34 4.58 3faqA1 ARG 32 HB2 0.05 -0.03 -0.01 -0.04 1.90 1.86 3faqA1 ARG 32 HB3 0.05 0.05 -0.06 -0.04 1.80 1.80 3faqA1 ARG 32 HG2 0.03 0.01 -0.06 -0.04 1.67 1.61 3faqA1 ARG 32 HG3 0.03 0.01 0.08 -0.04 1.67 1.75 3faqA1 ARG 32 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 3faqA1 ARG 32 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 3faqA1 SER 33 H 0.08 0.14 -0.41 -0.55 8.46 7.73 3faqA1 SER 33 HA 0.06 0.13 0.58 -0.75 4.49 4.50 3faqA1 SER 33 HB2 0.06 0.09 -0.09 -0.04 3.95 3.96 3faqA1 SER 33 HB3 0.08 0.01 0.15 -0.04 3.93 4.12 3faqA1 PRO 34 HA 0.10 0.25 0.50 -0.51 4.44 4.78 3faqA1 PRO 34 HB2 0.06 -0.04 0.00 -0.04 2.28 2.27 3faqA1 PRO 34 HB3 0.06 0.09 0.08 -0.04 2.02 2.22 3faqA1 PRO 34 HG2 0.05 -0.00 0.01 -0.04 2.03 2.05 3faqA1 PRO 34 HG3 0.05 0.05 0.00 -0.04 2.03 2.09 3faqA1 PRO 34 HD2 0.05 0.14 0.01 -0.04 3.68 3.84 3faqA1 PRO 34 HD3 0.06 0.24 -0.28 -0.04 3.65 3.62 3faqA1 ALA 35 H 0.08 0.09 -0.31 -0.55 8.40 7.71 3faqA1 ALA 35 HA 0.09 0.17 0.79 -0.75 4.34 4.63 3faqA1 ALA 35 HB3 0.06 0.02 0.02 -0.04 1.41 1.47 3faqA1 LEU 36 H 0.11 0.30 -0.12 -0.55 8.37 8.11 3faqA1 LEU 36 HA 0.08 -0.01 0.44 -0.75 4.35 4.11 3faqA1 LEU 36 HB2 0.11 0.13 0.24 -0.04 1.64 2.09 3faqA1 LEU 36 HB3 0.16 0.03 0.15 -0.04 1.64 1.94 3faqA1 LEU 36 HG 0.09 -0.04 0.05 -0.04 1.64 1.70 3faqA1 LEU 36 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 3faqA1 LEU 36 HD23 0.09 0.01 0.03 -0.04 0.89 0.98 3faqA1 GLY 37 H 0.02 0.15 0.22 -0.55 8.43 8.27 3faqA1 GLY 37 HA2 -0.23 -0.05 0.30 -0.51 4.01 3.51 3faqA1 GLY 37 HA3 -0.29 0.13 0.61 -0.51 4.01 3.95 3faqA1 ALA 38 H 0.09 0.38 -0.35 -0.55 8.40 7.97 3faqA1 ALA 38 HA 0.13 0.01 0.40 -0.75 4.34 4.13 3faqA1 ALA 38 HB3 0.09 -0.01 -0.05 -0.04 1.41 1.40 3faqA1 ALA 39 H 0.08 0.63 0.31 -0.55 8.40 8.86 3faqA1 ALA 39 HA 0.04 0.24 0.26 -0.75 4.34 4.12 3faqA1 ALA 39 HB3 0.07 -0.00 -0.06 -0.04 1.41 1.37 3faqA1 ASN 40 H 0.02 0.46 0.30 -0.55 8.53 8.77 3faqA1 ASN 40 HA -0.01 0.02 0.28 -0.75 4.76 4.30 3faqA1 ASN 40 HB2 0.01 0.19 -0.05 -0.04 2.88 3.00 3faqA1 ASN 40 HB3 -0.01 -0.01 0.19 -0.04 2.79 2.92 3faqA1 ASN 40 HD21 0.04 -0.02 -0.06 -0.04 7.03 6.95 3faqA1 ASN 40 HD22 0.04 -0.03 -0.42 -0.04 7.74 7.29 3faqA1 ARG 41 H 0.01 0.24 -0.08 -0.55 8.46 8.08 3faqA1 ARG 41 HA 0.00 0.12 0.78 -0.75 4.34 4.48 3faqA1 ARG 41 HB2 0.01 0.11 -0.04 -0.04 1.90 1.94 3faqA1 ARG 41 HB3 0.02 -0.12 0.09 -0.04 1.80 1.76 3faqA1 ARG 41 HG2 0.02 0.10 -0.47 -0.04 1.67 1.28 3faqA1 ARG 41 HG3 0.03 0.05 -0.09 -0.04 1.67 1.62 3faqA1 ARG 41 HD2 0.03 -0.07 -0.02 -0.04 3.22 3.12 3faqA1 ARG 41 HD3 0.02 0.04 -0.05 -0.04 3.22 3.19 3faqA1 ALA 42 H 0.02 0.04 0.07 -0.55 8.40 7.99 3faqA1 ALA 42 HA 0.01 0.18 0.35 -0.75 4.34 4.13 3faqA1 ALA 42 HB3 0.04 -0.03 0.01 -0.04 1.41 1.39 3faqA1 LEU 43 H 0.03 0.52 0.21 -0.55 8.37 8.58 3faqA1 LEU 43 HA -0.01 0.08 0.47 -0.75 4.35 4.13 3faqA1 LEU 43 HB2 0.05 -0.07 0.01 -0.04 1.64 1.59 3faqA1 LEU 43 HB3 -0.02 -0.01 -0.11 -0.04 1.64 1.45 3faqA1 LEU 43 HG 0.02 0.04 -0.27 -0.04 1.64 1.39 3faqA1 LEU 43 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.84 3faqA1 LEU 43 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 3faqA1 ALA 44 H -0.07 0.58 0.16 -0.55 8.40 8.53 3faqA1 ALA 44 HA 0.04 0.17 0.54 -0.75 4.34 4.33 3faqA1 ALA 44 HB3 0.03 -0.01 -0.13 -0.04 1.41 1.25 3faqA1 ARG 45 H 0.12 0.24 0.05 -0.55 8.46 8.31 3faqA1 ARG 45 HA 0.05 0.03 0.99 -0.75 4.34 4.66 3faqA1 ARG 45 HB2 0.11 -0.01 0.11 -0.04 1.90 2.07 3faqA1 ARG 45 HB3 0.11 0.15 -0.04 -0.04 1.80 1.98 3faqA1 ARG 45 HG2 0.07 0.05 -0.33 -0.04 1.67 1.42 3faqA1 ARG 45 HG3 0.08 -0.01 -0.06 -0.04 1.67 1.64 3faqA1 ARG 45 HD2 0.07 0.03 0.02 -0.04 3.22 3.30 3faqA1 ARG 45 HD3 0.09 -0.07 0.04 -0.04 3.22 3.23 3faqA1 TRP 46 H 0.17 0.04 0.08 -0.55 7.97 7.71 3faqA1 TRP 46 HA 0.11 0.14 0.49 -0.75 4.62 4.60 3faqA1 TRP 46 HB2 0.10 -0.08 0.09 -0.04 3.23 3.29 3faqA1 TRP 46 HB3 -0.11 0.08 0.04 -0.04 3.23 3.20 3faqA1 TRP 46 HD1 0.09 0.02 -0.25 -0.04 7.22 7.04 3faqA1 TRP 46 HE1 0.05 0.11 -0.08 -0.04 10.20 10.24 3faqA1 TRP 46 HE3 -0.11 -0.01 -0.02 -0.04 7.59 7.41 3faqA1 TRP 46 HZ2 -0.02 0.14 -0.02 -0.04 7.44 7.49 3faqA1 TRP 46 HZ3 0.02 0.04 0.06 -0.04 7.13 7.20 3faqA1 TRP 46 HH2 -0.03 -0.01 0.05 -0.04 7.19 7.16 3faqA1 LEU 47 H 0.21 0.13 -0.14 -0.55 8.37 8.02 3faqA1 LEU 47 HA 0.03 0.19 0.64 -0.75 4.35 4.46 3faqA1 LEU 47 HB2 -0.31 -0.10 -0.06 -0.04 1.64 1.12 3faqA1 LEU 47 HB3 -0.22 0.11 0.01 -0.04 1.64 1.49 3faqA1 LEU 47 HG -0.55 -0.06 -0.26 -0.04 1.64 0.73 3faqA1 LEU 47 HD13 -0.87 -0.00 -0.10 -0.04 0.93 -0.09 3faqA1 LEU 47 HD23 0.02 0.06 0.09 -0.04 0.89 1.01 3faqA1 PRO 48 HA 0.03 0.00 0.45 -0.51 4.44 4.42 3faqA1 PRO 48 HB2 -0.01 0.02 0.05 -0.04 2.28 2.29 3faqA1 PRO 48 HB3 0.01 0.03 0.09 -0.04 2.02 2.12 3faqA1 PRO 48 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 3faqA1 PRO 48 HG3 0.03 0.05 0.04 -0.04 2.03 2.10 3faqA1 PRO 48 HD2 -0.04 0.08 0.17 -0.04 3.68 3.85 3faqA1 PRO 48 HD3 0.02 0.16 0.15 -0.04 3.65 3.93 3faqA1 ALA 49 H 0.02 0.03 0.16 -0.55 8.40 8.06 3faqA1 ALA 49 HA -0.07 0.17 0.43 -0.75 4.34 4.12 3faqA1 ALA 49 HB3 -0.13 -0.01 0.02 -0.04 1.41 1.26 3faqA1 GLU 50 H -0.21 0.88 0.20 -0.55 8.60 8.92 3faqA1 GLU 50 HA 0.02 0.11 0.89 -0.75 4.29 4.56 3faqA1 GLU 50 HB2 0.02 0.11 -0.13 -0.04 2.09 2.05 3faqA1 GLU 50 HB3 0.18 -0.08 -0.07 -0.04 1.99 1.99 3faqA1 GLU 50 HG2 0.02 0.01 -0.06 -0.04 2.34 2.27 3faqA1 GLU 50 HG3 -0.03 0.20 -0.31 -0.04 2.34 2.16 3faqA1 TYR 51 H 0.08 0.19 -0.05 -0.55 8.29 7.96 3faqA1 TYR 51 HA -0.08 0.24 0.73 -0.75 4.56 4.69 3faqA1 TYR 51 HB2 -0.11 -0.11 -0.40 -0.04 3.06 2.40 3faqA1 TYR 51 HB3 -0.21 -0.11 -0.28 -0.04 2.98 2.34 3faqA1 TYR 51 HD2 -0.09 -0.03 -0.47 -0.04 7.15 6.52 3faqA1 TYR 51 HE2 -0.05 0.21 -0.08 -0.04 6.85 6.90 3faqA1 GLU 52 H -0.31 0.85 0.18 -0.55 8.60 8.78 3faqA1 GLU 52 HA -0.82 0.07 0.35 -0.75 4.29 3.13 3faqA1 GLU 52 HB2 -0.40 0.27 -0.04 -0.04 2.09 1.88 3faqA1 GLU 52 HB3 -0.27 -0.18 0.15 -0.04 1.99 1.65 3faqA1 GLU 52 HG2 -0.14 -0.02 -0.11 -0.04 2.34 2.03 3faqA1 GLU 52 HG3 -0.26 0.03 0.02 -0.04 2.34 2.10 3faqA1 ASP 53 H -0.21 0.06 0.03 -0.55 8.40 7.73 3faqA1 ASP 53 HA -0.10 0.23 0.68 -0.75 4.63 4.68 3faqA1 ASP 53 HB2 -0.12 0.10 0.19 -0.04 2.71 2.84 3faqA1 ASP 53 HB3 -0.15 0.04 0.10 -0.04 2.70 2.65 3faqA1 GLY 54 H -0.06 0.33 -1.12 -0.55 8.43 7.04 3faqA1 GLY 54 HA2 0.04 0.05 0.23 -0.51 4.01 3.83 3faqA1 GLY 54 HA3 -0.01 0.10 0.35 -0.51 4.01 3.94 3faqA1 LEU 55 H -0.10 -0.28 -0.64 -0.55 8.37 6.80 3faqA1 LEU 55 HA -0.03 0.22 0.91 -0.75 4.35 4.70 3faqA1 LEU 55 HB2 -0.18 -0.12 -0.05 -0.04 1.64 1.24 3faqA1 LEU 55 HB3 -0.19 0.12 -0.17 -0.04 1.64 1.35 3faqA1 LEU 55 HG -0.09 0.02 -0.37 -0.04 1.64 1.15 3faqA1 LEU 55 HD13 -0.14 0.02 0.01 -0.04 0.93 0.78 3faqA1 LEU 55 HD23 -0.13 0.07 -0.10 -0.04 0.89 0.68 3faqA1 ALA 56 H -0.40 -0.22 0.06 -0.55 8.40 7.30 3faqA1 ALA 56 HA -1.58 0.21 0.61 -0.75 4.34 2.82 3faqA1 ALA 56 HB3 -0.52 0.04 -0.14 -0.04 1.41 0.76 3faqA1 LEU 57 H -0.46 -0.12 0.15 -0.55 8.37 7.39 3faqA1 LEU 57 HA -0.79 0.24 0.58 -0.75 4.35 3.63 3faqA1 LEU 57 HB2 -0.41 -0.24 0.23 -0.04 1.64 1.18 3faqA1 LEU 57 HB3 -0.68 0.11 0.07 -0.04 1.64 1.09 3faqA1 LEU 57 HG -0.59 -0.04 0.04 -0.04 1.64 1.01 3faqA1 LEU 57 HD13 -0.33 -0.00 0.03 -0.04 0.93 0.59 3faqA1 LEU 57 HD23 -1.72 0.04 0.01 -0.04 0.89 -0.82 3faqA1 PRO 58 HA 0.16 0.14 0.45 -0.51 4.44 4.68 3faqA1 PRO 58 HB2 0.18 0.05 -0.09 -0.04 2.28 2.38 3faqA1 PRO 58 HB3 0.06 0.17 -0.04 -0.04 2.02 2.16 3faqA1 PRO 58 HG2 -0.38 -0.08 -0.08 -0.04 2.03 1.45 3faqA1 PRO 58 HG3 -0.92 0.07 0.02 -0.04 2.03 1.15 3faqA1 PRO 58 HD2 -0.94 -0.03 0.22 -0.04 3.68 2.89 3faqA1 PRO 58 HD3 -0.52 0.30 0.30 -0.04 3.65 3.69 3faqA1 PHE 59 H 0.34 0.23 0.21 -0.55 8.34 8.56 3faqA1 PHE 59 HA 0.13 0.06 0.65 -0.75 4.62 4.71 3faqA1 PHE 59 HB2 0.12 0.04 0.15 -0.04 3.15 3.41 3faqA1 PHE 59 HB3 0.13 0.02 0.02 -0.04 3.06 3.18 3faqA1 PHE 59 HD2 0.07 0.07 -0.05 -0.04 7.28 7.32 3faqA1 PHE 59 HE2 0.03 0.07 -0.23 -0.04 7.38 7.21 3faqA1 PHE 59 HZ 0.03 0.01 -0.10 -0.04 7.32 7.22 3faqA1 GLY 60 H 0.29 0.21 0.11 -0.55 8.43 8.50 3faqA1 GLY 60 HA2 0.20 0.05 0.28 -0.51 4.01 4.03 3faqA1 GLY 60 HA3 0.28 0.17 0.60 -0.51 4.01 4.55 3faqA1 TRP 61 H 0.36 0.21 -0.59 -0.55 7.97 7.40 3faqA1 TRP 61 HA 0.17 0.10 0.37 -0.75 4.62 4.50 3faqA1 TRP 61 HB2 -0.27 0.07 -0.04 -0.04 3.23 2.94 3faqA1 TRP 61 HB3 -0.12 -0.03 0.08 -0.04 3.23 3.12 3faqA1 TRP 61 HD1 -0.07 -0.06 -0.24 -0.04 7.22 6.81 3faqA1 TRP 61 HE1 -0.07 -0.04 -0.05 -0.04 10.20 10.00 3faqA1 TRP 61 HE3 -1.09 0.03 -0.02 -0.04 7.59 6.46 3faqA1 TRP 61 HZ2 -0.06 -0.12 -0.01 -0.04 7.44 7.21 3faqA1 TRP 61 HZ3 -0.21 0.03 -0.11 -0.04 7.13 6.79 3faqA1 TRP 61 HH2 -0.04 0.09 -0.15 -0.04 7.19 7.05 3faqA1 THR 62 H 0.27 0.12 -0.04 -0.55 8.28 8.08 3faqA1 THR 62 HA 0.07 0.14 0.78 -0.75 4.39 4.63 3faqA1 THR 62 HB 0.11 0.01 0.15 -0.04 4.32 4.55 3faqA1 THR 62 HG23 0.07 -0.03 -0.08 -0.04 1.22 1.14 3faqA1 GLN 63 H 0.00 0.23 0.13 -0.55 8.47 8.28 3faqA1 GLN 63 HA 0.04 0.12 0.26 -0.75 4.36 4.04 3faqA1 GLN 63 HB2 -0.00 -0.04 0.17 -0.04 2.15 2.23 3faqA1 GLN 63 HB3 0.01 0.01 -0.06 -0.04 2.02 1.94 3faqA1 GLN 63 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.36 3faqA1 GLN 63 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 3faqA1 GLN 63 HE21 -0.06 0.05 0.05 -0.04 6.97 6.98 3faqA1 GLN 63 HE22 -0.02 -0.05 0.03 -0.04 7.69 7.60 3faqA1 ARG 64 H 0.03 0.04 -0.16 -0.55 8.46 7.82 3faqA1 ARG 64 HA 0.03 0.11 0.42 -0.75 4.34 4.15 3faqA1 ARG 64 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 3faqA1 ARG 64 HB3 0.02 -0.04 0.07 -0.04 1.80 1.81 3faqA1 ARG 64 HG2 0.03 -0.05 -0.15 -0.04 1.67 1.47 3faqA1 ARG 64 HG3 0.03 0.03 -0.36 -0.04 1.67 1.32 3faqA1 ARG 64 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 3faqA1 ARG 64 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 3faqA1 LYS 65 H 0.07 0.49 -0.45 -0.55 8.42 7.97 3faqA1 LYS 65 HA 0.06 0.08 0.89 -0.75 4.32 4.59 3faqA1 LYS 65 HB2 0.07 0.07 0.14 -0.04 1.87 2.11 3faqA1 LYS 65 HB3 0.06 0.05 -0.04 -0.04 1.79 1.82 3faqA1 LYS 65 HG2 0.03 0.03 -0.01 -0.04 1.46 1.47 3faqA1 LYS 65 HG3 0.03 -0.09 -0.13 -0.04 1.46 1.23 3faqA1 LYS 65 HD2 0.02 -0.08 -0.02 -0.04 1.69 1.57 3faqA1 LYS 65 HD3 -0.03 0.05 -0.03 -0.04 1.68 1.63 3faqA1 LYS 65 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 3faqA1 LYS 65 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 3faqA1 THR 66 H 0.08 0.09 0.09 -0.55 8.28 7.99 3faqA1 THR 66 HA 0.15 0.20 0.48 -0.75 4.39 4.47 3faqA1 THR 66 HB 0.07 0.08 -0.34 -0.04 4.32 4.08 3faqA1 THR 66 HG23 0.05 0.07 -0.36 -0.04 1.22 0.94 3faqA1 ARG 67 H 0.14 0.87 0.20 -0.55 8.46 9.12 3faqA1 ARG 67 HA 0.19 0.13 0.78 -0.75 4.34 4.69 3faqA1 ARG 67 HB2 -0.15 -0.02 0.04 -0.04 1.90 1.73 3faqA1 ARG 67 HB3 -0.03 0.05 0.16 -0.04 1.80 1.94 3faqA1 ARG 67 HG2 -0.26 -0.02 -0.14 -0.04 1.67 1.20 3faqA1 ARG 67 HG3 -0.85 0.01 -0.01 -0.04 1.67 0.78 3faqA1 ARG 67 HD2 -1.27 -0.04 -0.02 -0.04 3.22 1.86 3faqA1 ARG 67 HD3 -0.30 0.03 0.01 -0.04 3.22 2.91 3faqA1 ASN 68 H 0.05 0.22 0.01 -0.55 8.53 8.27 3faqA1 ASN 68 HA -0.03 0.04 0.28 -0.75 4.76 4.30 3faqA1 ASN 68 HB2 0.05 0.27 0.05 -0.04 2.88 3.21 3faqA1 ASN 68 HB3 -0.01 -0.02 0.19 -0.04 2.79 2.92 3faqA1 ASN 68 HD21 -0.05 0.02 -0.15 -0.04 7.03 6.81 3faqA1 ASN 68 HD22 -0.01 0.06 -0.31 -0.04 7.74 7.44 3faqA1 GLY 69 H -0.04 0.06 -0.33 -0.55 8.43 7.57 3faqA1 GLY 69 HA2 -0.14 -0.01 0.24 -0.51 4.01 3.58 3faqA1 GLY 69 HA3 -0.40 0.16 0.53 -0.51 4.01 3.79 3faqA1 PHE 70 H 0.00 0.28 -0.56 -0.55 8.34 7.50 3faqA1 PHE 70 HA 0.03 0.20 0.94 -0.75 4.62 5.04 3faqA1 PHE 70 HB2 0.04 0.08 -0.09 -0.04 3.15 3.14 3faqA1 PHE 70 HB3 0.03 0.08 -0.05 -0.04 3.06 3.08 3faqA1 PHE 70 HD2 0.03 0.01 -0.05 -0.04 7.28 7.23 3faqA1 PHE 70 HE2 0.02 -0.05 -0.06 -0.04 7.38 7.26 3faqA1 PHE 70 HZ 0.02 -0.05 -0.02 -0.04 7.32 7.23 3faqA1 ARG 71 H 0.20 0.15 0.09 -0.55 8.46 8.35 3faqA1 ARG 71 HA 0.13 0.07 0.58 -0.75 4.34 4.37 3faqA1 ARG 71 HB2 0.08 -0.04 0.10 -0.04 1.90 2.00 3faqA1 ARG 71 HB3 0.06 0.09 -0.10 -0.04 1.80 1.81 3faqA1 ARG 71 HG2 0.07 0.11 -0.00 -0.04 1.67 1.80 3faqA1 ARG 71 HG3 0.09 -0.04 -0.11 -0.04 1.67 1.56 3faqA1 ARG 71 HD2 0.06 -0.04 -0.02 -0.04 3.22 3.19 3faqA1 ARG 71 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 3faqA1 VAL 72 H 0.13 0.10 0.15 -0.55 8.24 8.07 3faqA1 VAL 72 HA 0.08 0.17 0.59 -0.75 4.13 4.22 3faqA1 VAL 72 HB 0.12 0.08 -0.01 -0.04 2.12 2.26 3faqA1 VAL 72 HG13 0.13 -0.01 0.02 -0.04 0.97 1.07 3faqA1 VAL 72 HG23 0.18 -0.02 -0.05 -0.04 0.95 1.03 3faqA1 PRO 73 HA -0.09 -0.02 0.46 -0.51 4.44 4.28 3faqA1 PRO 73 HB2 -0.27 -0.08 -0.02 -0.04 2.28 1.87 3faqA1 PRO 73 HB3 -0.28 0.31 0.20 -0.04 2.02 2.20 3faqA1 PRO 73 HG2 -0.57 -0.09 -0.00 -0.04 2.03 1.33 3faqA1 PRO 73 HG3 -1.43 -0.03 -0.18 -0.04 2.03 0.35 3faqA1 PRO 73 HD2 -0.08 -0.01 0.22 -0.04 3.68 3.76 3faqA1 PRO 73 HD3 -0.20 0.39 0.33 -0.04 3.65 4.13 3faqA1 LEU 74 H -0.06 0.09 0.15 -0.55 8.37 8.01 3faqA1 LEU 74 HA -0.05 0.14 0.42 -0.75 4.35 4.10 3faqA1 LEU 74 HB2 -0.03 -0.08 0.12 -0.04 1.64 1.61 3faqA1 LEU 74 HB3 -0.04 -0.03 0.02 -0.04 1.64 1.56 3faqA1 LEU 74 HG -0.03 0.05 0.08 -0.04 1.64 1.70 3faqA1 LEU 74 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.79 3faqA1 LEU 74 HD23 -0.06 0.04 0.03 -0.04 0.89 0.85 3faqA1 ALA 75 H -0.09 0.23 0.21 -0.55 8.40 8.20 3faqA1 ALA 75 HA -0.00 0.12 0.43 -0.75 4.34 4.13 3faqA1 ALA 75 HB3 -0.11 0.03 0.17 -0.04 1.41 1.46 3faqA1 ARG 76 H -0.03 0.23 -0.02 -0.55 8.46 8.09 3faqA1 ARG 76 HA 0.05 0.01 0.41 -0.75 4.34 4.05 3faqA1 ARG 76 HB2 0.10 0.04 0.09 -0.04 1.90 2.09 3faqA1 ARG 76 HB3 0.09 0.15 0.09 -0.04 1.80 2.09 3faqA1 ARG 76 HG2 0.29 0.06 0.01 -0.04 1.67 1.99 3faqA1 ARG 76 HG3 0.06 -0.03 -0.11 -0.04 1.67 1.55 3faqA1 ARG 76 HD2 0.06 -0.10 0.12 -0.04 3.22 3.26 3faqA1 ARG 76 HD3 0.15 0.02 0.04 -0.04 3.22 3.40 3faqA1 GLU 77 H -0.01 0.20 -0.53 -0.55 8.60 7.71 3faqA1 GLU 77 HA 0.00 0.11 0.61 -0.75 4.29 4.25 3faqA1 GLU 77 HB2 -0.02 -0.06 0.07 -0.04 2.09 2.03 3faqA1 GLU 77 HB3 -0.04 0.10 -0.03 -0.04 1.99 1.98 3faqA1 GLU 77 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.31 3faqA1 GLU 77 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 3faqA1 VAL 78 H -0.01 0.54 -0.07 -0.55 8.24 8.14 3faqA1 VAL 78 HA -0.00 0.05 0.40 -0.75 4.13 3.82 3faqA1 VAL 78 HB 0.07 0.15 0.15 -0.04 2.12 2.45 3faqA1 VAL 78 HG13 0.20 -0.03 -0.09 -0.04 0.97 1.01 3faqA1 VAL 78 HG23 -0.14 0.04 -0.07 -0.04 0.95 0.74 3faqA1 SER 79 H 0.06 0.32 -0.39 -0.55 8.46 7.91 3faqA1 SER 79 HA 0.13 -0.01 0.35 -0.75 4.49 4.22 3faqA1 SER 79 HB2 0.09 -0.02 -0.02 -0.04 3.95 3.96 3faqA1 SER 79 HB3 0.06 0.21 0.15 -0.04 3.93 4.31 3faqA1 ASN 80 H 0.03 0.54 -0.03 -0.55 8.53 8.52 3faqA1 ASN 80 HA 0.02 0.01 0.40 -0.75 4.76 4.43 3faqA1 ASN 80 HB2 -0.00 0.00 0.15 -0.04 2.88 2.99 3faqA1 ASN 80 HB3 -0.01 -0.00 0.01 -0.04 2.79 2.75 3faqA1 ASN 80 HD21 -0.06 -0.09 -0.01 -0.04 7.03 6.83 3faqA1 ASN 80 HD22 -0.03 -0.00 -0.05 -0.04 7.74 7.62 3faqA1 LYS 81 H 0.02 0.55 -0.19 -0.55 8.42 8.25 3faqA1 LYS 81 HA 0.01 0.09 0.53 -0.75 4.32 4.19 3faqA1 LYS 81 HB2 0.01 0.03 0.06 -0.04 1.87 1.92 3faqA1 LYS 81 HB3 0.00 -0.05 0.01 -0.04 1.79 1.72 3faqA1 LYS 81 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.47 3faqA1 LYS 81 HG3 -0.02 -0.05 -0.02 -0.04 1.46 1.32 3faqA1 LYS 81 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 3faqA1 LYS 81 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 3faqA1 LYS 81 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3faqA1 LYS 81 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3faqA1 ILE 82 H 0.05 0.27 -0.16 -0.55 8.25 7.86 3faqA1 ILE 82 HA 0.04 0.23 1.06 -0.75 4.18 4.76 3faqA1 ILE 82 HB 0.07 0.14 0.13 -0.04 1.89 2.19 3faqA1 ILE 82 HG12 0.03 -0.01 -0.10 -0.04 1.49 1.37 3faqA1 ILE 82 HG13 0.03 -0.09 -0.43 -0.04 1.21 0.68 3faqA1 ILE 82 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.75 3faqA1 ILE 82 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.76 3faqA1 VAL 83 H 0.09 0.23 0.17 -0.55 8.24 8.19 3faqA1 VAL 83 HA 0.10 0.13 0.55 -0.75 4.13 4.15 3faqA1 VAL 83 HB 0.16 0.04 0.10 -0.04 2.12 2.38 3faqA1 VAL 83 HG13 0.23 -0.04 -0.02 -0.04 0.97 1.10 3faqA1 VAL 83 HG23 0.19 0.03 -0.03 -0.04 0.95 1.10 3faqA1 GLY 84 H 0.09 0.28 -0.08 -0.55 8.43 8.17 3faqA1 GLY 84 HA2 0.08 0.14 0.65 -0.51 4.01 4.38 3faqA1 GLY 84 HA3 0.04 -0.03 0.27 -0.51 4.01 3.77 3faqA1 TYR 85 H -0.25 0.23 0.18 -0.55 8.29 7.91 3faqA1 TYR 85 HA 0.02 0.12 0.52 -0.75 4.56 4.47 3faqA1 TYR 85 HB2 0.03 -0.11 0.11 -0.04 3.06 3.05 3faqA1 TYR 85 HB3 0.03 0.33 -0.10 -0.04 2.98 3.19 3faqA1 TYR 85 HD2 0.04 -0.01 -0.43 -0.04 7.15 6.71 3faqA1 TYR 85 HE2 0.06 -0.04 -0.62 -0.04 6.85 6.20 3faqA1 LEU 86 H 0.15 0.11 0.15 -0.55 8.37 8.23 3faqA1 LEU 86 HA -0.06 0.21 1.00 -0.75 4.35 4.74 3faqA1 LEU 86 HB2 0.05 -0.01 0.15 -0.04 1.64 1.79 3faqA1 LEU 86 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 3faqA1 LEU 86 HG 0.00 0.02 -0.09 -0.04 1.64 1.53 3faqA1 LEU 86 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 3faqA1 LEU 86 HD23 -0.03 0.01 0.02 -0.04 0.89 0.86 3faqA1 ASP 87 H 0.17 0.08 0.12 -0.55 8.40 8.23 3faqA1 ASP 87 HA 0.10 0.03 0.59 -0.75 4.63 4.59 3faqA1 ASP 87 HB2 0.08 -0.02 0.17 -0.04 2.71 2.90 3faqA1 ASP 87 HB3 0.10 0.11 0.19 -0.04 2.70 3.06 3faqA1 GLU 88 H 0.12 0.19 0.26 -0.55 8.60 8.63 3faqA1 GLU 88 HA 0.32 0.17 0.42 -0.75 4.29 4.44 3faqA1 GLU 88 HB2 0.11 0.08 0.14 -0.04 2.09 2.38 3faqA1 GLU 88 HB3 0.09 -0.01 0.02 -0.04 1.99 2.05 3faqA1 GLU 88 HG2 0.10 -0.04 0.06 -0.04 2.34 2.42 3faqA1 GLU 88 HG3 0.13 -0.03 0.13 -0.04 2.34 2.53 3faqA1 GLU 89 H 0.08 0.00 -0.32 -0.55 8.60 7.82 3faqA1 GLU 89 HA 0.05 0.04 0.59 -0.75 4.29 4.21 3faqA1 GLU 89 HB2 0.05 -0.05 0.08 -0.04 2.09 2.13 3faqA1 GLU 89 HB3 0.04 0.04 0.04 -0.04 1.99 2.07 3faqA1 GLU 89 HG2 0.03 -0.02 0.06 -0.04 2.34 2.37 3faqA1 GLU 89 HG3 0.03 0.00 0.01 -0.04 2.34 2.34 3faqA1 GLY 90 H 0.03 0.12 0.21 -0.55 8.43 8.25 3faqA1 GLY 90 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 3faqA1 GLY 90 HA3 0.01 0.13 0.54 -0.51 4.01 4.18 3faqA1 VAL 91 H 0.03 0.16 -0.26 -0.55 8.24 7.63 3faqA1 VAL 91 HA -0.03 0.18 0.39 -0.75 4.13 3.93 3faqA1 VAL 91 HB 0.06 0.16 -0.03 -0.04 2.12 2.27 3faqA1 VAL 91 HG13 0.09 -0.05 -0.11 -0.04 0.97 0.86 3faqA1 VAL 91 HG23 -0.14 0.03 -0.04 -0.04 0.95 0.76 3faqA1 LEU 92 H 0.04 -0.08 -0.17 -0.55 8.37 7.61 3faqA1 LEU 92 HA 0.06 0.14 0.57 -0.75 4.35 4.36 3faqA1 LEU 92 HB2 0.04 -0.07 -0.02 -0.04 1.64 1.55 3faqA1 LEU 92 HB3 0.05 0.11 -0.05 -0.04 1.64 1.72 3faqA1 LEU 92 HG 0.05 -0.12 0.04 -0.04 1.64 1.57 3faqA1 LEU 92 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.93 3faqA1 LEU 92 HD23 0.07 0.03 -0.16 -0.04 0.89 0.79 3faqA1 ASP 93 H 0.06 0.83 0.24 -0.55 8.40 8.99 3faqA1 ASP 93 HA 0.02 0.07 0.59 -0.75 4.63 4.56 3faqA1 ASP 93 HB2 0.07 0.10 -0.27 -0.04 2.71 2.58 3faqA1 ASP 93 HB3 0.06 0.02 0.18 -0.04 2.70 2.92 3faqA1 GLN 94 H 0.01 0.23 0.18 -0.55 8.47 8.34 3faqA1 GLN 94 HA 0.02 0.07 0.35 -0.75 4.36 4.05 3faqA1 GLN 94 HB2 -0.00 0.01 0.10 -0.04 2.15 2.22 3faqA1 GLN 94 HB3 0.00 -0.01 0.11 -0.04 2.02 2.09 3faqA1 GLN 94 HG2 0.01 0.11 0.08 -0.04 2.40 2.56 3faqA1 GLN 94 HG3 0.00 -0.02 0.05 -0.04 2.39 2.38 3faqA1 GLN 94 HE21 0.02 -0.06 -0.07 -0.04 6.97 6.82 3faqA1 GLN 94 HE22 0.02 0.14 -0.09 -0.04 7.69 7.72 3faqA1 ASN 95 H -0.02 0.07 -0.50 -0.55 8.53 7.53 3faqA1 ASN 95 HA -0.01 0.11 0.73 -0.75 4.76 4.84 3faqA1 ASN 95 HB2 -0.03 0.03 -0.16 -0.04 2.88 2.68 3faqA1 ASN 95 HB3 -0.06 0.03 0.09 -0.04 2.79 2.82 3faqA1 ASN 95 HD21 -0.05 -0.00 0.08 -0.04 7.03 7.01 3faqA1 ASN 95 HD22 -0.06 0.03 0.09 -0.04 7.74 7.75 3faqA1 ARG 96 H -0.00 0.40 -0.09 -0.55 8.46 8.22 3faqA1 ARG 96 HA -0.08 0.30 0.76 -0.75 4.34 4.57 3faqA1 ARG 96 HB2 -0.03 -0.11 0.09 -0.04 1.90 1.81 3faqA1 ARG 96 HB3 -0.10 0.03 0.10 -0.04 1.80 1.79 3faqA1 ARG 96 HG2 -0.24 -0.07 -0.50 -0.04 1.67 0.82 3faqA1 ARG 96 HG3 -0.46 -0.00 -0.05 -0.04 1.67 1.12 3faqA1 ARG 96 HD2 -1.51 -0.07 0.11 -0.04 3.22 1.71 3faqA1 ARG 96 HD3 -0.39 0.15 0.28 -0.04 3.22 3.22 3faqA1 SER 97 H 0.08 0.45 -0.09 -0.55 8.46 8.35 3faqA1 SER 97 HA 0.08 0.18 0.49 -0.75 4.49 4.49 3faqA1 SER 97 HB2 0.04 0.20 0.28 -0.04 3.95 4.43 3faqA1 SER 97 HB3 0.04 0.25 0.01 -0.04 3.93 4.18 3faqA1 LEU 98 H 0.07 0.86 0.29 -0.55 8.37 9.05 3faqA1 LEU 98 HA 0.11 0.01 0.23 -0.75 4.35 3.94 3faqA1 LEU 98 HB2 0.07 0.13 -0.07 -0.04 1.64 1.72 3faqA1 LEU 98 HB3 0.04 -0.03 0.06 -0.04 1.64 1.67 3faqA1 LEU 98 HG 0.06 0.05 -0.01 -0.04 1.64 1.69 3faqA1 LEU 98 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 3faqA1 LEU 98 HD23 0.07 -0.03 0.12 -0.04 0.89 1.00 3faqA1 LEU 99 H 0.01 0.29 -0.35 -0.55 8.37 7.78 3faqA1 LEU 99 HA -0.06 0.01 0.47 -0.75 4.35 4.01 3faqA1 LEU 99 HB2 -0.18 0.08 -0.07 -0.04 1.64 1.43 3faqA1 LEU 99 HB3 -0.34 0.12 -0.11 -0.04 1.64 1.27 3faqA1 LEU 99 HG -0.76 -0.06 -0.14 -0.04 1.64 0.65 3faqA1 LEU 99 HD13 -0.43 -0.01 -0.03 -0.04 0.93 0.42 3faqA1 LEU 99 HD23 -1.06 -0.01 -0.18 -0.04 0.89 -0.40 3faqA1 PHE 100 H 0.26 0.46 -0.29 -0.55 8.34 8.21 3faqA1 PHE 100 HA 0.58 0.00 0.37 -0.75 4.62 4.82 3faqA1 PHE 100 HB2 0.24 0.10 0.19 -0.04 3.15 3.64 3faqA1 PHE 100 HB3 0.17 0.14 0.10 -0.04 3.06 3.43 3faqA1 PHE 100 HD2 0.26 -0.02 -0.01 -0.04 7.28 7.47 3faqA1 PHE 100 HE2 -0.02 0.02 -0.08 -0.04 7.38 7.26 3faqA1 PHE 100 HZ 0.05 -0.01 -0.07 -0.04 7.32 7.25 3faqA1 MET 101 H 0.20 0.24 -0.26 -0.55 8.47 8.10 3faqA1 MET 101 HA -0.13 0.07 0.42 -0.75 4.52 4.13 3faqA1 MET 101 HB2 0.11 0.08 0.08 -0.04 2.15 2.39 3faqA1 MET 101 HB3 0.07 0.11 0.13 -0.04 2.03 2.30 3faqA1 MET 101 HG2 -0.03 -0.01 -0.10 -0.04 2.63 2.45 3faqA1 MET 101 HG3 0.05 0.06 -0.25 -0.04 2.56 2.37 3faqA1 MET 101 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 3faqA1 GLN 102 H 0.02 0.40 -0.10 -0.55 8.47 8.25 3faqA1 GLN 102 HA -0.09 0.01 0.36 -0.75 4.36 3.89 3faqA1 GLN 102 HB2 -0.01 0.09 0.11 -0.04 2.15 2.29 3faqA1 GLN 102 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 3faqA1 GLN 102 HG2 -0.01 0.08 0.03 -0.04 2.40 2.46 3faqA1 GLN 102 HG3 -0.04 -0.07 -0.10 -0.04 2.39 2.15 3faqA1 GLN 102 HE21 -0.10 -0.05 -0.08 -0.04 6.97 6.69 3faqA1 GLN 102 HE22 -0.14 -0.02 0.02 -0.04 7.69 7.51 3faqA1 TRP 103 H 0.14 0.61 -0.21 -0.55 7.97 7.96 3faqA1 TRP 103 HA -0.18 0.01 0.46 -0.75 4.62 4.15 3faqA1 TRP 103 HB2 -0.13 0.01 0.05 -0.04 3.23 3.12 3faqA1 TRP 103 HB3 0.03 0.16 0.04 -0.04 3.23 3.42 3faqA1 TRP 103 HD1 -0.92 0.07 -0.18 -0.04 7.22 6.14 3faqA1 TRP 103 HE1 -0.13 -0.00 -0.04 -0.04 10.20 9.99 3faqA1 TRP 103 HE3 -0.09 0.02 -0.03 -0.04 7.59 7.46 3faqA1 TRP 103 HZ2 -0.08 0.19 0.10 -0.04 7.44 7.61 3faqA1 TRP 103 HZ3 0.41 0.03 -0.04 -0.04 7.13 7.49 3faqA1 TRP 103 HH2 0.03 -0.00 -0.05 -0.04 7.19 7.13 3faqA1 GLY 104 H -0.15 0.39 -0.31 -0.55 8.43 7.81 3faqA1 GLY 104 HA2 -0.44 0.01 0.41 -0.51 4.01 3.47 3faqA1 GLY 104 HA3 -0.24 0.14 0.30 -0.51 4.01 3.70 3faqA1 GLN 105 H -0.33 0.35 -0.27 -0.55 8.47 7.67 3faqA1 GLN 105 HA -0.56 0.03 0.30 -0.75 4.36 3.37 3faqA1 GLN 105 HB2 -0.28 0.05 0.04 -0.04 2.15 1.91 3faqA1 GLN 105 HB3 -0.33 0.15 0.03 -0.04 2.02 1.83 3faqA1 GLN 105 HG2 -0.86 -0.03 -0.03 -0.04 2.40 1.44 3faqA1 GLN 105 HG3 -0.34 -0.02 -0.00 -0.04 2.39 1.99 3faqA1 GLN 105 HE21 -0.04 -0.06 -0.07 -0.04 6.97 6.77 3faqA1 GLN 105 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.60 3faqA1 ILE 106 H -0.53 0.31 -0.47 -0.55 8.25 7.01 3faqA1 ILE 106 HA -0.44 0.08 0.52 -0.75 4.18 3.58 3faqA1 ILE 106 HB -0.96 0.09 0.15 -0.04 1.89 1.14 3faqA1 ILE 106 HG12 -0.42 -0.02 -0.06 -0.04 1.49 0.95 3faqA1 ILE 106 HG13 -0.37 0.15 0.01 -0.04 1.21 0.95 3faqA1 ILE 106 HG23 -0.52 -0.01 -0.28 -0.04 0.93 0.07 3faqA1 ILE 106 HD13 -0.30 -0.02 -0.10 -0.04 0.88 0.42 3faqA1 VAL 107 H -0.74 0.50 0.06 -0.55 8.24 7.51 3faqA1 VAL 107 HA -0.16 -0.02 0.36 -0.75 4.13 3.56 3faqA1 VAL 107 HB -0.11 0.14 0.19 -0.04 2.12 2.30 3faqA1 VAL 107 HG13 0.55 -0.00 -0.16 -0.04 0.97 1.31 3faqA1 VAL 107 HG23 -0.35 0.00 0.07 -0.04 0.95 0.63 3faqA1 ASP 108 H -0.28 0.57 -0.36 -0.55 8.40 7.78 3faqA1 ASP 108 HA 0.24 -0.00 0.22 -0.75 4.63 4.33 3faqA1 ASP 108 HB2 -0.97 0.08 0.01 -0.04 2.71 1.80 3faqA1 ASP 108 HB3 -0.39 0.10 0.02 -0.04 2.70 2.39 3faqA1 HIS 109 H -0.14 0.39 -0.23 -0.55 8.41 7.89 3faqA1 HIS 109 HA -0.08 0.11 0.39 -0.75 4.63 4.30 3faqA1 HIS 109 HB2 -0.14 0.07 0.08 -0.04 3.26 3.24 3faqA1 HIS 109 HB3 -0.10 -0.15 0.01 -0.04 3.20 2.92 3faqA1 HIS 109 HD2 -0.16 -0.05 -0.11 -0.04 6.97 6.60 3faqA1 HIS 109 HE1 -0.11 -0.04 -0.06 -0.04 7.75 7.49 3faqA1 ASP 110 H 0.01 0.45 -0.61 -0.55 8.40 7.71 3faqA1 ASP 110 HA 0.04 -0.14 0.49 -0.75 4.63 4.26 3faqA1 ASP 110 HB2 -0.05 -0.06 -0.01 -0.04 2.71 2.55 3faqA1 ASP 110 HB3 0.08 0.26 0.17 -0.04 2.70 3.16 3faqA1 LEU 111 H 0.13 0.38 -0.08 -0.55 8.37 8.26 3faqA1 LEU 111 HA 0.08 0.32 0.43 -0.75 4.35 4.43 3faqA1 LEU 111 HB2 0.28 -0.02 0.10 -0.04 1.64 1.96 3faqA1 LEU 111 HB3 0.06 -0.07 -0.00 -0.04 1.64 1.58 3faqA1 LEU 111 HG 0.23 0.15 -0.01 -0.04 1.64 1.97 3faqA1 LEU 111 HD13 0.22 -0.05 -0.11 -0.04 0.93 0.95 3faqA1 LEU 111 HD23 0.13 0.02 -0.17 -0.04 0.89 0.84 3faqA1 ASP 112 H 0.12 0.60 0.09 -0.55 8.40 8.67 3faqA1 ASP 112 HA 0.08 0.13 0.78 -0.75 4.63 4.87 3faqA1 ASP 112 HB2 0.05 -0.05 -0.08 -0.04 2.71 2.59 3faqA1 ASP 112 HB3 0.09 0.08 -0.26 -0.04 2.70 2.57 3faqA1 PHE 113 H 0.12 0.22 0.14 -0.55 8.34 8.27 3faqA1 PHE 113 HA -0.07 0.10 0.57 -0.75 4.62 4.47 3faqA1 PHE 113 HB2 -0.03 0.14 -0.16 -0.04 3.15 3.06 3faqA1 PHE 113 HB3 -0.01 -0.13 0.04 -0.04 3.06 2.92 3faqA1 PHE 113 HD2 -0.03 0.02 0.00 -0.04 7.28 7.24 3faqA1 PHE 113 HE2 -0.07 0.01 -0.05 -0.04 7.38 7.23 3faqA1 PHE 113 HZ -0.07 -0.01 -0.05 -0.04 7.32 7.15 3faqA1 ALA 114 H 0.04 0.15 0.01 -0.55 8.40 8.05 3faqA1 ALA 114 HA -0.14 0.48 1.09 -0.75 4.34 5.01 3faqA1 ALA 114 HB3 0.07 -0.01 0.11 -0.04 1.41 1.54 3faqA1 PRO 115 HA -0.63 -0.06 0.37 -0.51 4.44 3.60 3faqA1 PRO 115 HB2 -0.32 0.07 0.01 -0.04 2.28 1.99 3faqA1 PRO 115 HB3 -0.42 0.01 0.07 -0.04 2.02 1.64 3faqA1 PRO 115 HG2 -0.41 0.07 0.01 -0.04 2.03 1.66 3faqA1 PRO 115 HG3 -1.48 -0.04 -0.01 -0.04 2.03 0.47 3faqA1 PRO 115 HD2 -0.32 0.17 0.08 -0.04 3.68 3.57 3faqA1 PRO 115 HD3 -0.57 0.24 -0.41 -0.04 3.65 2.87 3faqA1 GLU 116 H -0.19 0.01 0.14 -0.55 8.60 8.02 3faqA1 GLU 116 HA -0.09 0.15 0.56 -0.75 4.29 4.15 3faqA1 GLU 116 HB2 -0.11 -0.05 0.08 -0.04 2.09 1.96 3faqA1 GLU 116 HB3 -0.07 -0.04 0.08 -0.04 1.99 1.93 3faqA1 GLU 116 HG2 -0.12 0.22 -0.02 -0.04 2.34 2.38 3faqA1 GLU 116 HG3 -0.10 -0.04 0.02 -0.04 2.34 2.17 3faqA1 THR 117 H -0.02 0.32 0.07 -0.55 8.28 8.09 3faqA1 THR 117 HA -0.05 0.05 0.32 -0.75 4.39 3.95 3faqA1 THR 117 HB -0.02 -0.16 -0.02 -0.04 4.32 4.09 3faqA1 THR 117 HG23 0.11 0.06 -0.02 -0.04 1.22 1.33 3faqA1 GLU 118 H -0.09 0.16 0.04 -0.55 8.60 8.16 3faqA1 GLU 118 HA -0.14 0.07 0.75 -0.75 4.29 4.22 3faqA1 GLU 118 HB2 -0.14 0.18 -0.23 -0.04 2.09 1.86 3faqA1 GLU 118 HB3 -0.13 0.04 0.12 -0.04 1.99 1.98 3faqA1 GLU 118 HG2 -0.13 0.04 -0.01 -0.04 2.34 2.19 3faqA1 GLU 118 HG3 -0.10 -0.02 0.03 -0.04 2.34 2.20 3faqA1 LEU 119 H -0.09 0.17 -0.05 -0.55 8.37 7.86 3faqA1 LEU 119 HA -0.05 0.23 0.74 -0.75 4.35 4.51 3faqA1 LEU 119 HB2 -0.02 -0.04 0.01 -0.04 1.64 1.55 3faqA1 LEU 119 HB3 -0.02 -0.02 0.17 -0.04 1.64 1.72 3faqA1 LEU 119 HG -0.02 0.01 0.04 -0.04 1.64 1.63 3faqA1 LEU 119 HD13 -0.06 0.03 -0.16 -0.04 0.93 0.70 3faqA1 LEU 119 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 3faqA1 GLY 120 H -0.10 0.12 -0.22 -0.55 8.43 7.68 3faqA1 GLY 120 HA2 -0.06 0.28 0.87 -0.51 4.01 4.59 3faqA1 GLY 120 HA3 -0.11 -0.07 0.23 -0.51 4.01 3.55 3faqA1 SER 121 H -0.06 0.43 -0.12 -0.55 8.46 8.17 3faqA1 SER 121 HA -0.07 0.11 0.64 -0.75 4.49 4.42 3faqA1 SER 121 HB2 -0.05 0.03 0.02 -0.04 3.95 3.90 3faqA1 SER 121 HB3 -0.07 0.05 -0.05 -0.04 3.93 3.81 3faqA1 ASN 122 H -0.04 0.12 0.06 -0.55 8.53 8.12 3faqA1 ASN 122 HA -0.02 0.02 0.32 -0.75 4.76 4.33 3faqA1 ASN 122 HB2 -0.03 0.00 0.17 -0.04 2.88 2.99 3faqA1 ASN 122 HB3 -0.02 0.14 0.46 -0.04 2.79 3.32 3faqA1 ASN 122 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.96 3faqA1 ASN 122 HD22 -0.02 0.03 0.08 -0.04 7.74 7.79 3faqA1 GLU 123 H -0.01 0.17 0.10 -0.55 8.60 8.31 3faqA1 GLU 123 HA 0.02 0.29 1.02 -0.75 4.29 4.87 3faqA1 GLU 123 HB2 -0.05 0.06 -0.48 -0.04 2.09 1.58 3faqA1 GLU 123 HB3 -0.04 0.02 -0.05 -0.04 1.99 1.88 3faqA1 GLU 123 HG2 -0.07 0.18 -0.04 -0.04 2.34 2.37 3faqA1 GLU 123 HG3 0.00 -0.68 0.13 -0.04 2.34 1.76 3faqA1 HIS 124 H 0.11 0.19 0.23 -0.55 8.41 8.40 3faqA1 HIS 124 HA 0.02 0.20 0.75 -0.75 4.63 4.85 3faqA1 HIS 124 HB2 0.01 0.06 -0.03 -0.04 3.26 3.26 3faqA1 HIS 124 HB3 0.02 0.05 0.00 -0.04 3.20 3.23 3faqA1 HIS 124 HD2 0.03 0.03 0.00 -0.04 6.97 6.98 3faqA1 HIS 124 HE1 0.04 0.03 0.01 -0.04 7.75 7.78 3faqA1 SER 125 H 0.06 0.04 0.16 -0.55 8.46 8.17 3faqA1 SER 125 HA 0.07 0.20 0.63 -0.75 4.49 4.64 3faqA1 SER 125 HB2 0.05 0.06 0.07 -0.04 3.95 4.10 3faqA1 SER 125 HB3 0.01 0.03 0.02 -0.04 3.93 3.94 3faqA1 LYS 126 H 0.01 0.06 -0.20 -0.55 8.42 7.74 3faqA1 LYS 126 HA 0.15 0.19 0.49 -0.75 4.32 4.39 3faqA1 LYS 126 HB2 -0.05 0.01 -0.06 -0.04 1.87 1.73 3faqA1 LYS 126 HB3 -0.08 0.09 0.01 -0.04 1.79 1.77 3faqA1 LYS 126 HG2 -0.32 0.07 -0.02 -0.04 1.46 1.15 3faqA1 LYS 126 HG3 -0.14 -0.16 -0.04 -0.04 1.46 1.09 3faqA1 LYS 126 HD2 -0.18 0.04 0.00 -0.04 1.69 1.52 3faqA1 LYS 126 HD3 -0.19 0.17 0.05 -0.04 1.68 1.67 3faqA1 LYS 126 HE2 -0.10 0.04 0.04 -0.04 2.99 2.92 3faqA1 LYS 126 HE3 -0.09 -0.01 -0.09 -0.04 2.99 2.76 3faqA1 THR 127 H 0.01 0.00 -0.53 -0.55 8.28 7.21 3faqA1 THR 127 HA 0.01 0.17 0.77 -0.75 4.39 4.59 3faqA1 THR 127 HB -0.06 -0.01 0.02 -0.04 4.32 4.24 3faqA1 THR 127 HG23 -0.08 0.02 -0.15 -0.04 1.22 0.98 3faqA1 GLN 128 H -0.01 0.19 -0.15 -0.55 8.47 7.96 3faqA1 GLN 128 HA 0.08 0.05 0.42 -0.75 4.36 4.16 3faqA1 GLN 128 HB2 -0.01 0.05 0.16 -0.04 2.15 2.31 3faqA1 GLN 128 HB3 0.05 -0.12 0.27 -0.04 2.02 2.18 3faqA1 GLN 128 HG2 0.07 -0.00 -0.07 -0.04 2.40 2.35 3faqA1 GLN 128 HG3 0.07 0.04 -0.23 -0.04 2.39 2.24 3faqA1 GLN 128 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 3faqA1 GLN 128 HE22 0.05 0.01 -0.06 -0.04 7.69 7.65 3faqA1 CYS 129 H 0.11 0.02 -0.73 -0.55 8.50 7.36 3faqA1 CYS 129 HA 0.03 0.18 0.50 -0.75 4.58 4.52 3faqA1 CYS 129 HB2 0.23 0.11 -0.01 -0.04 2.97 3.26 3faqA1 CYS 129 HB3 0.27 0.00 -0.05 -0.04 2.97 3.15 3faqA1 GLU 130 H 0.10 0.13 -0.29 -0.55 8.60 7.99 3faqA1 GLU 130 HA 0.03 0.04 0.37 -0.75 4.29 3.97 3faqA1 GLU 130 HB2 0.07 0.08 0.39 -0.04 2.09 2.59 3faqA1 GLU 130 HB3 0.01 0.02 0.01 -0.04 1.99 1.98 3faqA1 GLU 130 HG2 0.46 -0.06 0.09 -0.04 2.34 2.79 3faqA1 GLU 130 HG3 0.16 0.01 0.07 -0.04 2.34 2.53 3faqA1 GLU 131 H -0.12 0.42 -0.10 -0.55 8.60 8.25 3faqA1 GLU 131 HA -0.25 0.16 0.60 -0.75 4.29 4.04 3faqA1 GLU 131 HB2 -0.87 0.01 0.08 -0.04 2.09 1.27 3faqA1 GLU 131 HB3 -0.83 -0.01 -0.00 -0.04 1.99 1.11 3faqA1 GLU 131 HG2 -0.14 -0.10 0.13 -0.04 2.34 2.19 3faqA1 GLU 131 HG3 -0.18 -0.04 0.03 -0.04 2.34 2.10 3faqA1 TYR 132 H -0.13 0.22 -0.12 -0.55 8.29 7.70 3faqA1 TYR 132 HA -0.03 0.24 0.86 -0.75 4.56 4.88 3faqA1 TYR 132 HB2 -0.03 0.05 0.08 -0.04 3.06 3.11 3faqA1 TYR 132 HB3 -0.03 0.00 0.13 -0.04 2.98 3.04 3faqA1 TYR 132 HD2 -0.03 0.06 -0.01 -0.04 7.15 7.12 3faqA1 TYR 132 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.71 3faqA1 CYS 133 H -0.06 0.21 -0.60 -0.55 8.50 7.49 3faqA1 CYS 133 HA -0.07 0.16 0.13 -0.75 4.58 4.05 3faqA1 CYS 133 HB2 -0.06 0.06 -0.17 -0.04 2.97 2.76 3faqA1 CYS 133 HB3 -0.12 -0.06 0.01 -0.04 2.97 2.76 3faqA1 ILE 134 H 0.03 0.12 -0.41 -0.55 8.25 7.45 3faqA1 ILE 134 HA -0.04 0.14 0.83 -0.75 4.18 4.36 3faqA1 ILE 134 HB 0.01 -0.05 0.02 -0.04 1.89 1.83 3faqA1 ILE 134 HG12 0.04 0.02 -0.00 -0.04 1.49 1.50 3faqA1 ILE 134 HG13 0.09 -0.07 -0.21 -0.04 1.21 0.98 3faqA1 ILE 134 HG23 -0.02 0.01 -0.01 -0.04 0.93 0.87 3faqA1 ILE 134 HD13 0.06 -0.01 0.03 -0.04 0.88 0.92 3faqA1 GLN 135 H -0.13 0.16 0.18 -0.55 8.47 8.14 3faqA1 GLN 135 HA -0.09 0.10 0.46 -0.75 4.36 4.08 3faqA1 GLN 135 HB2 -0.23 0.01 0.10 -0.04 2.15 1.99 3faqA1 GLN 135 HB3 -0.29 -0.04 0.20 -0.04 2.02 1.85 3faqA1 GLN 135 HG2 -0.83 -0.10 -0.20 -0.04 2.40 1.23 3faqA1 GLN 135 HG3 -1.14 0.11 -0.05 -0.04 2.39 1.27 3faqA1 GLN 135 HE21 -0.95 0.33 0.20 -0.04 6.97 6.50 3faqA1 GLN 135 HE22 -1.42 -0.12 0.01 -0.04 7.69 6.12 3faqA1 GLY 136 H 0.06 0.49 0.28 -0.55 8.43 8.72 3faqA1 GLY 136 HA2 0.22 -0.00 0.42 -0.51 4.01 4.14 3faqA1 GLY 136 HA3 0.09 0.05 0.35 -0.51 4.01 3.99 3faqA1 ASP 137 H 0.28 0.13 0.14 -0.55 8.40 8.40 3faqA1 ASP 137 HA 0.10 0.06 0.37 -0.75 4.63 4.40 3faqA1 ASP 137 HB2 0.13 0.11 -0.04 -0.04 2.71 2.87 3faqA1 ASP 137 HB3 0.10 -0.02 0.22 -0.04 2.70 2.96 3faqA1 ASN 138 H 0.16 0.08 0.20 -0.55 8.53 8.43 3faqA1 ASN 138 HA 0.18 0.25 0.77 -0.75 4.76 5.21 3faqA1 ASN 138 HB2 0.17 -0.04 0.15 -0.04 2.88 3.11 3faqA1 ASN 138 HB3 0.18 0.00 0.25 -0.04 2.79 3.19 3faqA1 ASN 138 HD21 0.12 0.09 0.05 -0.04 7.03 7.25 3faqA1 ASN 138 HD22 0.09 -0.06 0.05 -0.04 7.74 7.78 3faqA1 CYS 139 H 0.27 0.61 -0.44 -0.55 8.50 8.39 3faqA1 CYS 139 HA 0.01 0.05 0.77 -0.75 4.58 4.65 3faqA1 CYS 139 HB2 0.18 -0.08 -0.00 -0.04 2.97 3.03 3faqA1 CYS 139 HB3 0.11 0.10 0.24 -0.04 2.97 3.38 3faqA1 PHE 140 H 0.21 0.60 0.10 -0.55 8.34 8.70 3faqA1 PHE 140 HA 0.01 0.12 0.78 -0.75 4.62 4.77 3faqA1 PHE 140 HB2 0.45 -0.05 -0.15 -0.04 3.15 3.36 3faqA1 PHE 140 HB3 0.51 0.07 0.12 -0.04 3.06 3.73 3faqA1 PHE 140 HD2 0.12 0.01 0.01 -0.04 7.28 7.38 3faqA1 PHE 140 HE2 0.08 0.01 -0.10 -0.04 7.38 7.33 3faqA1 PHE 140 HZ 0.15 0.13 -0.12 -0.04 7.32 7.44 3faqA1 PRO 141 HA -0.14 0.10 0.34 -0.51 4.44 4.22 3faqA1 PRO 141 HB2 -0.18 0.01 -0.17 -0.04 2.28 1.90 3faqA1 PRO 141 HB3 -0.17 0.02 -0.16 -0.04 2.02 1.67 3faqA1 PRO 141 HG2 -0.11 0.13 -0.32 -0.04 2.03 1.68 3faqA1 PRO 141 HG3 -0.10 -0.01 -0.27 -0.04 2.03 1.60 3faqA1 PRO 141 HD2 -0.08 0.12 0.03 -0.04 3.68 3.71 3faqA1 PRO 141 HD3 0.02 0.23 -0.54 -0.04 3.65 3.32 3faqA1 ILE 142 H -0.22 0.46 0.16 -0.55 8.25 8.11 3faqA1 ILE 142 HA -0.32 0.10 0.80 -0.75 4.18 4.00 3faqA1 ILE 142 HB -0.17 -0.02 0.23 -0.04 1.89 1.89 3faqA1 ILE 142 HG12 -0.34 -0.06 -0.00 -0.04 1.49 1.04 3faqA1 ILE 142 HG13 -0.38 0.15 -0.10 -0.04 1.21 0.83 3faqA1 ILE 142 HG23 -0.11 -0.03 -0.01 -0.04 0.93 0.74 3faqA1 ILE 142 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.71 3faqA1 MET 143 H -0.22 0.21 0.05 -0.55 8.47 7.96 3faqA1 MET 143 HA -0.27 0.16 0.54 -0.75 4.52 4.20 3faqA1 MET 143 HB2 -0.10 -0.10 0.03 -0.04 2.15 1.94 3faqA1 MET 143 HB3 -0.08 0.10 0.05 -0.04 2.03 2.05 3faqA1 MET 143 HG2 -0.14 0.04 0.04 -0.04 2.63 2.52 3faqA1 MET 143 HG3 -0.10 0.00 0.03 -0.04 2.56 2.46 3faqA1 MET 143 HE3 -0.12 0.03 -0.00 -0.04 2.10 1.97 3faqA1 PHE 144 H -0.07 0.48 0.28 -0.55 8.34 8.48 3faqA1 PHE 144 HA -0.06 0.06 0.70 -0.75 4.62 4.56 3faqA1 PHE 144 HB2 -0.06 0.09 0.10 -0.04 3.15 3.24 3faqA1 PHE 144 HB3 -0.05 0.01 -0.02 -0.04 3.06 2.96 3faqA1 PHE 144 HD2 -0.07 0.11 -0.25 -0.04 7.28 7.03 3faqA1 PHE 144 HE2 -0.09 -0.01 -0.21 -0.04 7.38 7.03 3faqA1 PHE 144 HZ -0.16 0.09 -0.16 -0.04 7.32 7.05 3faqA1 PRO 145 HA 0.02 0.09 0.51 -0.51 4.44 4.56 3faqA1 PRO 145 HB2 -0.00 0.13 0.04 -0.04 2.28 2.40 3faqA1 PRO 145 HB3 0.01 -0.05 0.05 -0.04 2.02 1.98 3faqA1 PRO 145 HG2 -0.00 0.06 -0.17 -0.04 2.03 1.88 3faqA1 PRO 145 HG3 0.01 0.00 -0.15 -0.04 2.03 1.85 3faqA1 PRO 145 HD2 0.13 0.07 0.14 -0.04 3.68 3.97 3faqA1 PRO 145 HD3 0.09 0.06 0.06 -0.04 3.65 3.82 3faqA1 LYS 146 H 0.00 0.09 0.14 -0.55 8.42 8.11 3faqA1 LYS 146 HA -0.00 0.06 0.50 -0.75 4.32 4.12 3faqA1 LYS 146 HB2 -0.00 0.04 0.13 -0.04 1.87 1.99 3faqA1 LYS 146 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.88 3faqA1 LYS 146 HG2 -0.01 0.04 -0.31 -0.04 1.46 1.14 3faqA1 LYS 146 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.42 3faqA1 LYS 146 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 3faqA1 LYS 146 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.62 3faqA1 LYS 146 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 3faqA1 LYS 146 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 3faqA1 ASN 147 H -0.02 0.13 0.16 -0.55 8.53 8.25 3faqA1 ASN 147 HA -0.03 0.00 0.26 -0.75 4.76 4.24 3faqA1 ASN 147 HB2 -0.02 0.43 0.08 -0.04 2.88 3.33 3faqA1 ASN 147 HB3 -0.03 -0.02 0.21 -0.04 2.79 2.91 3faqA1 ASN 147 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 3faqA1 ASN 147 HD22 -0.01 0.06 -0.14 -0.04 7.74 7.61 3faqA1 ASP 148 H -0.06 0.22 -0.13 -0.55 8.40 7.88 3faqA1 ASP 148 HA -0.11 0.21 0.66 -0.75 4.63 4.64 3faqA1 ASP 148 HB2 -0.09 0.15 -0.04 -0.04 2.71 2.69 3faqA1 ASP 148 HB3 -0.23 -0.06 0.10 -0.04 2.70 2.46 3faqA1 PRO 149 HA -0.09 0.05 0.39 -0.51 4.44 4.28 3faqA1 PRO 149 HB2 -0.11 0.03 0.02 -0.04 2.28 2.19 3faqA1 PRO 149 HB3 -0.07 0.04 0.08 -0.04 2.02 2.02 3faqA1 PRO 149 HG2 -0.07 0.05 0.07 -0.04 2.03 2.05 3faqA1 PRO 149 HG3 -0.06 0.05 0.06 -0.04 2.03 2.04 3faqA1 PRO 149 HD2 -0.11 0.07 0.22 -0.04 3.68 3.81 3faqA1 PRO 149 HD3 -0.08 0.40 0.29 -0.04 3.65 4.22 3faqA1 LYS 150 H -0.33 0.10 -0.46 -0.55 8.42 7.17 3faqA1 LYS 150 HA -0.21 0.07 0.37 -0.75 4.32 3.80 3faqA1 LYS 150 HB2 -1.06 -0.02 -0.01 -0.04 1.87 0.74 3faqA1 LYS 150 HB3 -0.79 0.04 -0.01 -0.04 1.79 0.98 3faqA1 LYS 150 HG2 -0.20 0.04 0.01 -0.04 1.46 1.27 3faqA1 LYS 150 HG3 -0.26 -0.07 -0.02 -0.04 1.46 1.06 3faqA1 LYS 150 HD2 -0.37 -0.07 -0.03 -0.04 1.69 1.18 3faqA1 LYS 150 HD3 -0.14 0.10 -0.01 -0.04 1.68 1.59 3faqA1 LYS 150 HE2 -0.11 -0.10 -0.00 -0.04 2.99 2.73 3faqA1 LYS 150 HE3 -0.04 0.03 -0.07 -0.04 2.99 2.86 3faqA1 LEU 151 H -0.22 0.49 -0.24 -0.55 8.37 7.85 3faqA1 LEU 151 HA 0.07 0.45 0.61 -0.75 4.35 4.72 3faqA1 LEU 151 HB2 -0.06 0.09 0.18 -0.04 1.64 1.81 3faqA1 LEU 151 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.55 3faqA1 LEU 151 HG 0.10 -0.02 0.04 -0.04 1.64 1.72 3faqA1 LEU 151 HD13 0.01 -0.04 0.01 -0.04 0.93 0.87 3faqA1 LEU 151 HD23 0.09 0.09 0.11 -0.04 0.89 1.13 3faqA1 LYS 152 H -0.07 0.20 -0.13 -0.55 8.42 7.87 3faqA1 LYS 152 HA -0.02 0.04 0.36 -0.75 4.32 3.94 3faqA1 LYS 152 HB2 -0.05 0.20 0.14 -0.04 1.87 2.12 3faqA1 LYS 152 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.74 3faqA1 LYS 152 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 3faqA1 LYS 152 HG3 -0.04 -0.05 0.04 -0.04 1.46 1.37 3faqA1 LYS 152 HD2 -0.04 0.02 0.03 -0.04 1.69 1.65 3faqA1 LYS 152 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.62 3faqA1 LYS 152 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3faqA1 LYS 152 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.84 3faqA1 THR 153 H -0.06 0.07 -0.32 -0.55 8.28 7.43 3faqA1 THR 153 HA -0.02 0.28 1.15 -0.75 4.39 5.05 3faqA1 THR 153 HB -0.02 -0.02 0.08 -0.04 4.32 4.32 3faqA1 THR 153 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.96 3faqA1 GLN 154 H -0.03 0.52 0.14 -0.55 8.47 8.56 3faqA1 GLN 154 HA -0.00 0.16 1.03 -0.75 4.36 4.79 3faqA1 GLN 154 HB2 -0.02 0.04 0.18 -0.04 2.15 2.32 3faqA1 GLN 154 HB3 0.07 -0.00 -0.01 -0.04 2.02 2.04 3faqA1 GLN 154 HG2 -0.03 0.00 0.02 -0.04 2.40 2.36 3faqA1 GLN 154 HG3 -0.04 -0.07 -0.11 -0.04 2.39 2.13 3faqA1 GLN 154 HE21 -0.24 0.48 0.09 -0.04 6.97 7.26 3faqA1 GLN 154 HE22 -0.13 -0.05 -0.01 -0.04 7.69 7.47 3faqA1 GLY 155 H 0.10 0.42 0.29 -0.55 8.43 8.70 3faqA1 GLY 155 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 3faqA1 GLY 155 HA3 0.01 0.12 0.77 -0.51 4.01 4.40 3faqA1 LYS 156 H -0.04 0.20 0.19 -0.55 8.42 8.22 3faqA1 LYS 156 HA 0.09 0.17 0.89 -0.75 4.32 4.71 3faqA1 LYS 156 HB2 -0.05 0.05 0.08 -0.04 1.87 1.91 3faqA1 LYS 156 HB3 -0.05 -0.02 0.10 -0.04 1.79 1.78 3faqA1 LYS 156 HG2 0.01 -0.00 -0.14 -0.04 1.46 1.29 3faqA1 LYS 156 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.43 3faqA1 LYS 156 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.67 3faqA1 LYS 156 HD3 0.02 0.01 0.09 -0.04 1.68 1.75 3faqA1 LYS 156 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 3faqA1 LYS 156 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 3faqA1 CYS 157 H -0.25 0.21 0.03 -0.55 8.50 7.95 3faqA1 CYS 157 HA -1.14 0.17 0.66 -0.75 4.58 3.51 3faqA1 CYS 157 HB2 -0.35 -0.02 -0.25 -0.04 2.97 2.31 3faqA1 CYS 157 HB3 -0.26 -0.00 -0.55 -0.04 2.97 2.12 3faqA1 MET 158 H -0.45 0.36 0.16 -0.55 8.47 7.99 3faqA1 MET 158 HA -0.28 0.24 0.92 -0.75 4.52 4.65 3faqA1 MET 158 HB2 -0.12 -0.07 0.15 -0.04 2.15 2.07 3faqA1 MET 158 HB3 0.21 0.09 -0.03 -0.04 2.03 2.26 3faqA1 MET 158 HG2 -0.37 0.12 -0.01 -0.04 2.63 2.32 3faqA1 MET 158 HG3 -0.20 -0.03 -0.17 -0.04 2.56 2.12 3faqA1 MET 158 HE3 0.33 0.01 -0.03 -0.04 2.10 2.38 3faqA1 PRO 159 HA -0.23 -0.01 0.41 -0.51 4.44 4.09 3faqA1 PRO 159 HB2 -0.46 -0.02 0.05 -0.04 2.28 1.81 3faqA1 PRO 159 HB3 -0.13 -0.01 -0.04 -0.04 2.02 1.80 3faqA1 PRO 159 HG2 -0.05 0.01 0.08 -0.04 2.03 2.03 3faqA1 PRO 159 HG3 -0.04 0.06 -0.12 -0.04 2.03 1.89 3faqA1 PRO 159 HD2 -0.15 0.17 0.19 -0.04 3.68 3.84 3faqA1 PRO 159 HD3 -0.15 0.21 -0.27 -0.04 3.65 3.40 3faqA1 PHE 160 H -0.35 0.09 -0.07 -0.55 8.34 7.46 3faqA1 PHE 160 HA -0.15 0.04 0.48 -0.75 4.62 4.23 3faqA1 PHE 160 HB2 -0.14 0.01 -0.12 -0.04 3.15 2.87 3faqA1 PHE 160 HB3 -0.19 0.26 -0.00 -0.04 3.06 3.08 3faqA1 PHE 160 HD2 0.03 -0.06 -0.07 -0.04 7.28 7.13 3faqA1 PHE 160 HE2 0.19 0.00 -0.12 -0.04 7.38 7.41 3faqA1 PHE 160 HZ 0.18 -0.04 -0.23 -0.04 7.32 7.18 3faqA1 PHE 161 H -0.21 0.13 0.06 -0.55 8.34 7.76 3faqA1 PHE 161 HA 0.06 0.24 0.95 -0.75 4.62 5.12 3faqA1 PHE 161 HB2 -0.13 -0.05 0.12 -0.04 3.15 3.06 3faqA1 PHE 161 HB3 -0.04 0.08 0.12 -0.04 3.06 3.18 3faqA1 PHE 161 HD2 0.00 0.15 -0.02 -0.04 7.28 7.37 3faqA1 PHE 161 HE2 0.13 0.03 -0.08 -0.04 7.38 7.42 3faqA1 PHE 161 HZ 0.08 -0.02 0.01 -0.04 7.32 7.35 3faqA1 ARG 162 H 0.23 0.24 0.18 -0.55 8.46 8.57 3faqA1 ARG 162 HA 0.19 0.02 0.38 -0.75 4.34 4.18 3faqA1 ARG 162 HB2 0.09 -0.06 0.09 -0.04 1.90 1.98 3faqA1 ARG 162 HB3 0.06 0.10 0.07 -0.04 1.80 1.98 3faqA1 ARG 162 HG2 0.36 0.02 -0.00 -0.04 1.67 2.00 3faqA1 ARG 162 HG3 0.25 -0.06 -0.03 -0.04 1.67 1.79 3faqA1 ARG 162 HD2 -0.15 0.00 -0.02 -0.04 3.22 3.01 3faqA1 ARG 162 HD3 -0.14 -0.03 -0.02 -0.04 3.22 2.99 3faqA1 ALA 163 H 0.07 0.05 0.14 -0.55 8.40 8.12 3faqA1 ALA 163 HA -0.03 0.08 0.47 -0.75 4.34 4.10 3faqA1 ALA 163 HB3 -0.02 0.00 0.06 -0.04 1.41 1.42 3faqA1 GLY 164 H -0.08 0.65 0.15 -0.55 8.43 8.61 3faqA1 GLY 164 HA2 0.05 -0.03 0.43 -0.51 4.01 3.96 3faqA1 GLY 164 HA3 -0.11 0.08 0.24 -0.51 4.01 3.71 3faqA1 PHE 165 H -0.35 0.08 0.09 -0.55 8.34 7.61 3faqA1 PHE 165 HA -0.11 0.30 0.86 -0.75 4.62 4.92 3faqA1 PHE 165 HB2 -0.16 -0.21 0.08 -0.04 3.15 2.81 3faqA1 PHE 165 HB3 -0.12 0.06 -0.20 -0.04 3.06 2.75 3faqA1 PHE 165 HD2 -0.26 0.01 -0.10 -0.04 7.28 6.89 3faqA1 PHE 165 HE2 -0.14 0.00 -0.15 -0.04 7.38 7.06 3faqA1 PHE 165 HZ -0.06 -0.03 -0.59 -0.04 7.32 6.61 3faqA1 VAL 166 H 0.03 0.01 0.13 -0.55 8.24 7.86 3faqA1 VAL 166 HA -0.19 0.55 1.21 -0.75 4.13 4.95 3faqA1 VAL 166 HB -0.02 -0.09 -0.08 -0.04 2.12 1.89 3faqA1 VAL 166 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.68 3faqA1 VAL 166 HG23 0.02 0.00 -0.05 -0.04 0.95 0.89 3faqA1 CYS 167 H -0.31 -0.00 0.03 -0.55 8.50 7.67 3faqA1 CYS 167 HA -0.08 0.07 0.60 -0.75 4.58 4.41 3faqA1 CYS 167 HB2 0.07 0.02 -0.00 -0.04 2.97 3.02 3faqA1 CYS 167 HB3 0.06 -0.05 0.12 -0.04 2.97 3.07 3faqA1 PRO 168 HA -0.15 0.22 0.67 -0.51 4.44 4.66 3faqA1 PRO 168 HB2 -0.05 -0.06 0.19 -0.04 2.28 2.33 3faqA1 PRO 168 HB3 0.02 0.04 -0.10 -0.04 2.02 1.94 3faqA1 PRO 168 HG2 -0.30 0.00 -0.17 -0.04 2.03 1.52 3faqA1 PRO 168 HG3 0.05 0.03 -0.07 -0.04 2.03 1.99 3faqA1 PRO 168 HD2 -0.79 0.07 -0.35 -0.04 3.68 2.56 3faqA1 PRO 168 HD3 -0.99 -0.05 -0.01 -0.04 3.65 2.56 3faqA1 THR 169 H -0.21 0.15 0.16 -0.55 8.28 7.83 3faqA1 THR 169 HA -1.07 0.02 0.32 -0.75 4.39 2.91 3faqA1 THR 169 HB -0.16 -0.03 -0.14 -0.04 4.32 3.94 3faqA1 THR 169 HG23 -0.25 -0.02 0.08 -0.04 1.22 1.00 3faqA1 PRO 170 HA 0.09 0.16 0.72 -0.51 4.44 4.90 3faqA1 PRO 170 HB2 0.07 0.03 0.09 -0.04 2.28 2.42 3faqA1 PRO 170 HB3 0.04 0.05 0.07 -0.04 2.02 2.13 3faqA1 PRO 170 HG2 -0.00 0.07 0.05 -0.04 2.03 2.11 3faqA1 PRO 170 HG3 -0.02 0.08 -0.07 -0.04 2.03 1.99 3faqA1 PRO 170 HD2 -0.01 0.12 0.23 -0.04 3.68 3.98 3faqA1 PRO 170 HD3 -0.11 0.27 0.10 -0.04 3.65 3.87 3faqA1 PRO 171 HA 0.05 -0.03 0.31 -0.51 4.44 4.25 3faqA1 PRO 171 HB2 0.04 0.01 0.07 -0.04 2.28 2.36 3faqA1 PRO 171 HB3 -0.00 0.05 0.06 -0.04 2.02 2.08 3faqA1 PRO 171 HG2 0.04 0.00 0.08 -0.04 2.03 2.11 3faqA1 PRO 171 HG3 0.04 0.02 0.10 -0.04 2.03 2.14 3faqA1 PRO 171 HD2 0.07 0.07 0.17 -0.04 3.68 3.95 3faqA1 PRO 171 HD3 0.12 0.22 0.28 -0.04 3.65 4.22 3faqA1 TYR 172 H 0.11 0.05 -0.06 -0.55 8.29 7.83 3faqA1 TYR 172 HA 0.03 0.14 0.51 -0.75 4.56 4.49 3faqA1 TYR 172 HB2 0.37 -0.01 -0.05 -0.04 3.06 3.33 3faqA1 TYR 172 HB3 -0.13 0.06 -0.18 -0.04 2.98 2.70 3faqA1 TYR 172 HD2 0.07 0.15 -0.11 -0.04 7.15 7.22 3faqA1 TYR 172 HE2 0.07 0.04 -0.03 -0.04 6.85 6.88 3faqA1 GLN 173 H -0.71 -0.03 0.13 -0.55 8.47 7.31 3faqA1 GLN 173 HA -0.19 0.28 1.14 -0.75 4.36 4.84 3faqA1 GLN 173 HB2 -0.16 0.02 -0.00 -0.04 2.15 1.97 3faqA1 GLN 173 HB3 -0.16 0.05 -0.16 -0.04 2.02 1.70 3faqA1 GLN 173 HG2 -0.37 -0.12 0.13 -0.04 2.40 1.99 3faqA1 GLN 173 HG3 -0.22 0.04 -0.11 -0.04 2.39 2.05 3faqA1 GLN 173 HE21 -0.06 0.00 -0.00 -0.04 6.97 6.87 3faqA1 GLN 173 HE22 -0.12 -0.03 0.01 -0.04 7.69 7.51 3faqA1 SER 174 H -0.52 -0.06 0.11 -0.55 8.46 7.44 3faqA1 SER 174 HA -0.32 0.11 0.41 -0.75 4.49 3.93 3faqA1 SER 174 HB2 -0.33 -0.04 0.21 -0.04 3.95 3.75 3faqA1 SER 174 HB3 -0.89 0.02 0.15 -0.04 3.93 3.17 3faqA1 LEU 175 H -0.45 -0.03 0.09 -0.55 8.37 7.43 3faqA1 LEU 175 HA -0.34 0.09 0.48 -0.75 4.35 3.83 3faqA1 LEU 175 HB2 -0.66 -0.10 0.15 -0.04 1.64 0.99 3faqA1 LEU 175 HB3 -0.12 0.11 -0.00 -0.04 1.64 1.59 3faqA1 LEU 175 HG -0.31 -0.02 0.09 -0.04 1.64 1.36 3faqA1 LEU 175 HD13 0.07 0.02 0.01 -0.04 0.93 1.00 3faqA1 LEU 175 HD23 -0.05 0.11 0.15 -0.04 0.89 1.07 3faqA1 ALA 176 H -0.07 0.04 0.15 -0.55 8.40 7.98 3faqA1 ALA 176 HA -0.02 0.16 0.53 -0.75 4.34 4.26 3faqA1 ALA 176 HB3 0.09 0.01 0.08 -0.04 1.41 1.55 3faqA1 ARG 177 H -0.08 0.63 0.27 -0.55 8.46 8.73 3faqA1 ARG 177 HA 0.00 -0.08 0.41 -0.75 4.34 3.92 3faqA1 ARG 177 HB2 -0.37 -0.01 0.10 -0.04 1.90 1.58 3faqA1 ARG 177 HB3 -0.40 0.05 0.15 -0.04 1.80 1.55 3faqA1 ARG 177 HG2 -0.11 0.05 -0.30 -0.04 1.67 1.28 3faqA1 ARG 177 HG3 -0.14 -0.13 -0.09 -0.04 1.67 1.27 3faqA1 ARG 177 HD2 -0.71 -0.09 -0.08 -0.04 3.22 2.30 3faqA1 ARG 177 HD3 -0.57 0.06 -0.01 -0.04 3.22 2.67 3faqA1 GLU 178 H 0.08 0.01 0.16 -0.55 8.60 8.30 3faqA1 GLU 178 HA 0.09 0.22 0.96 -0.75 4.29 4.81 3faqA1 GLU 178 HB2 0.06 -0.13 0.09 -0.04 2.09 2.07 3faqA1 GLU 178 HB3 0.07 0.11 0.02 -0.04 1.99 2.14 3faqA1 GLU 178 HG2 0.08 0.10 -0.14 -0.04 2.34 2.35 3faqA1 GLU 178 HG3 0.08 -0.04 -0.07 -0.04 2.34 2.28 3faqA1 GLN 179 H 0.05 0.15 0.11 -0.55 8.47 8.24 3faqA1 GLN 179 HA 0.01 0.31 0.69 -0.75 4.36 4.62 3faqA1 GLN 179 HB2 0.06 -0.09 0.09 -0.04 2.15 2.17 3faqA1 GLN 179 HB3 0.01 0.10 0.00 -0.04 2.02 2.09 3faqA1 GLN 179 HG2 -1.27 -0.06 -0.04 -0.04 2.40 0.98 3faqA1 GLN 179 HG3 -0.22 0.15 -0.14 -0.04 2.39 2.14 3faqA1 GLN 179 HE21 0.07 0.09 -0.18 -0.04 6.97 6.91 3faqA1 GLN 179 HE22 -0.10 0.02 -0.26 -0.04 7.69 7.31 3faqA1 ILE 180 H -0.04 0.34 0.04 -0.55 8.25 8.04 3faqA1 ILE 180 HA -0.02 0.21 0.47 -0.75 4.18 4.08 3faqA1 ILE 180 HB -0.10 -0.09 -0.13 -0.04 1.89 1.54 3faqA1 ILE 180 HG12 -0.09 -0.03 -0.49 -0.04 1.49 0.84 3faqA1 ILE 180 HG13 -0.09 -0.06 -0.43 -0.04 1.21 0.59 3faqA1 ILE 180 HG23 -0.05 0.02 -0.34 -0.04 0.93 0.52 3faqA1 ILE 180 HD13 -0.17 0.09 -0.07 -0.04 0.88 0.69 3faqA1 ASN 181 H -0.01 0.66 0.20 -0.55 8.53 8.83 3faqA1 ASN 181 HA 0.01 0.22 0.93 -0.75 4.76 5.16 3faqA1 ASN 181 HB2 0.01 -0.04 0.04 -0.04 2.88 2.85 3faqA1 ASN 181 HB3 0.00 0.07 0.18 -0.04 2.79 3.01 3faqA1 ASN 181 HD21 0.02 0.59 0.20 -0.04 7.03 7.79 3faqA1 ASN 181 HD22 -0.02 -0.13 0.07 -0.04 7.74 7.62 3faqA1 ALA 182 H 0.01 0.64 0.27 -0.55 8.40 8.77 3faqA1 ALA 182 HA 0.02 0.06 0.66 -0.75 4.34 4.33 3faqA1 ALA 182 HB3 0.04 -0.01 0.10 -0.04 1.41 1.49 3faqA1 VAL 183 H 0.09 0.09 -0.29 -0.55 8.24 7.57 3faqA1 VAL 183 HA 0.10 0.16 0.91 -0.75 4.13 4.54 3faqA1 VAL 183 HB 0.09 0.02 0.01 -0.04 2.12 2.21 3faqA1 VAL 183 HG13 0.16 -0.03 -0.29 -0.04 0.97 0.77 3faqA1 VAL 183 HG23 0.09 0.06 -0.57 -0.04 0.95 0.48 3faqA1 THR 184 H 0.09 0.07 0.11 -0.55 8.28 8.01 3faqA1 THR 184 HA 0.02 0.20 0.46 -0.75 4.39 4.32 3faqA1 THR 184 HB 0.22 -0.07 0.07 -0.04 4.32 4.50 3faqA1 THR 184 HG23 0.14 0.03 -0.12 -0.04 1.22 1.22 3faqA1 SER 185 H -0.27 0.55 0.31 -0.55 8.46 8.50 3faqA1 SER 185 HA -0.11 0.20 0.56 -0.75 4.49 4.38 3faqA1 SER 185 HB2 -0.60 -0.06 0.13 -0.04 3.95 3.38 3faqA1 SER 185 HB3 -0.26 0.19 0.14 -0.04 3.93 3.96 3faqA1 PHE 186 H -0.49 0.02 -0.11 -0.55 8.34 7.21 3faqA1 PHE 186 HA 0.17 0.10 0.37 -0.75 4.62 4.50 3faqA1 PHE 186 HB2 0.15 -0.03 -0.15 -0.04 3.15 3.08 3faqA1 PHE 186 HB3 0.22 0.00 -0.07 -0.04 3.06 3.17 3faqA1 PHE 186 HD2 0.14 0.04 -0.01 -0.04 7.28 7.41 3faqA1 PHE 186 HE2 0.13 0.18 -0.02 -0.04 7.38 7.62 3faqA1 PHE 186 HZ 0.12 0.16 0.12 -0.04 7.32 7.68 3faqA1 LEU 187 H 0.44 0.18 0.05 -0.55 8.37 8.49 3faqA1 LEU 187 HA 0.26 0.07 0.49 -0.75 4.35 4.42 3faqA1 LEU 187 HB2 0.52 0.04 0.14 -0.04 1.64 2.30 3faqA1 LEU 187 HB3 0.42 -0.01 0.19 -0.04 1.64 2.19 3faqA1 LEU 187 HG 0.46 0.06 -0.01 -0.04 1.64 2.11 3faqA1 LEU 187 HD13 0.57 -0.01 -0.07 -0.04 0.93 1.38 3faqA1 LEU 187 HD23 0.20 -0.02 -0.06 -0.04 0.89 0.97 3faqA1 ASP 188 H 0.20 0.28 0.05 -0.55 8.40 8.38 3faqA1 ASP 188 HA 0.18 0.21 0.77 -0.75 4.63 5.03 3faqA1 ASP 188 HB2 0.12 0.05 0.09 -0.04 2.71 2.93 3faqA1 ASP 188 HB3 0.20 0.01 -0.26 -0.04 2.70 2.60 3faqA1 ALA 189 H 0.13 0.14 -0.00 -0.55 8.40 8.11 3faqA1 ALA 189 HA 0.03 -0.02 0.31 -0.75 4.34 3.91 3faqA1 ALA 189 HB3 0.13 0.09 -0.08 -0.04 1.41 1.51 3faqA1 SER 190 H 0.11 0.10 -0.39 -0.55 8.46 7.74 3faqA1 SER 190 HA 0.14 0.20 0.27 -0.75 4.49 4.35 3faqA1 SER 190 HB2 0.10 0.03 0.01 -0.04 3.95 4.05 3faqA1 SER 190 HB3 0.13 0.05 0.03 -0.04 3.93 4.10 3faqA1 LEU 191 H 0.00 -0.05 -0.72 -0.55 8.37 7.05 3faqA1 LEU 191 HA 0.01 0.18 0.41 -0.75 4.35 4.19 3faqA1 LEU 191 HB2 0.06 -0.03 -0.08 -0.04 1.64 1.54 3faqA1 LEU 191 HB3 -0.01 0.11 -0.21 -0.04 1.64 1.50 3faqA1 LEU 191 HG -0.17 0.02 -0.33 -0.04 1.64 1.11 3faqA1 LEU 191 HD13 -0.23 0.02 -0.13 -0.04 0.93 0.55 3faqA1 LEU 191 HD23 -0.14 -0.02 -0.12 -0.04 0.89 0.57 3faqA1 VAL 192 H -0.13 0.48 -0.13 -0.55 8.24 7.91 3faqA1 VAL 192 HA -0.16 0.06 0.71 -0.75 4.13 3.99 3faqA1 VAL 192 HB -0.69 0.15 0.10 -0.04 2.12 1.64 3faqA1 VAL 192 HG13 -0.64 0.02 -0.09 -0.04 0.97 0.22 3faqA1 VAL 192 HG23 -0.20 -0.03 -0.04 -0.04 0.95 0.63 3faqA1 TYR 193 H -0.07 0.26 -0.07 -0.55 8.29 7.86 3faqA1 TYR 193 HA -0.04 0.21 0.98 -0.75 4.56 4.97 3faqA1 TYR 193 HB2 -0.02 0.09 0.02 -0.04 3.06 3.11 3faqA1 TYR 193 HB3 0.02 0.01 0.10 -0.04 2.98 3.07 3faqA1 TYR 193 HD2 -0.07 0.09 -0.04 -0.04 7.15 7.09 3faqA1 TYR 193 HE2 -0.52 -0.01 -0.03 -0.04 6.85 6.25 3faqA1 GLY 194 H 0.02 0.16 -0.18 -0.55 8.43 7.89 3faqA1 GLY 194 HA2 -0.01 0.26 0.52 -0.51 4.01 4.27 3faqA1 GLY 194 HA3 0.02 0.06 0.62 -0.51 4.01 4.20 3faqA1 SER 195 H 0.07 0.09 0.26 -0.55 8.46 8.33 3faqA1 SER 195 HA 0.09 0.32 0.85 -0.75 4.49 4.99 3faqA1 SER 195 HB2 0.11 0.03 0.20 -0.04 3.95 4.25 3faqA1 SER 195 HB3 0.09 -0.02 0.18 -0.04 3.93 4.14 3faqA1 GLU 196 H 0.07 0.03 0.13 -0.55 8.60 8.28 3faqA1 GLU 196 HA 0.06 0.19 0.81 -0.75 4.29 4.59 3faqA1 GLU 196 HB2 0.08 -0.01 0.12 -0.04 2.09 2.24 3faqA1 GLU 196 HB3 0.06 0.00 0.11 -0.04 1.99 2.12 3faqA1 GLU 196 HG2 0.06 0.06 -0.00 -0.04 2.34 2.42 3faqA1 GLU 196 HG3 0.10 -0.05 -0.14 -0.04 2.34 2.21 3faqA1 PRO 197 HA 0.02 0.12 0.27 -0.51 4.44 4.35 3faqA1 PRO 197 HB2 0.02 0.03 0.11 -0.04 2.28 2.40 3faqA1 PRO 197 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 3faqA1 PRO 197 HG2 0.03 0.08 0.06 -0.04 2.03 2.15 3faqA1 PRO 197 HG3 0.03 -0.01 0.00 -0.04 2.03 2.01 3faqA1 PRO 197 HD2 0.04 0.19 0.24 -0.04 3.68 4.11 3faqA1 PRO 197 HD3 0.04 0.24 -0.31 -0.04 3.65 3.58 3faqA1 LEU 199 HA 0.00 -0.08 0.37 -0.75 4.35 3.88 3faqA1 LEU 199 HB2 0.04 -0.02 0.10 -0.04 1.64 1.72 3faqA1 LEU 199 HB3 0.02 -0.03 0.11 -0.04 1.64 1.71 3faqA1 LEU 199 HG -0.06 0.06 -0.34 -0.04 1.64 1.26 3faqA1 LEU 199 HD13 -0.08 -0.02 -0.04 -0.04 0.93 0.74 3faqA1 LEU 199 HD23 -0.23 0.03 0.02 -0.04 0.89 0.67 3faqA1 ALA 200 H 0.02 0.67 -0.36 -0.55 8.40 8.18 3faqA1 ALA 200 HA 0.05 0.21 0.34 -0.75 4.34 4.18 3faqA1 ALA 200 HB3 0.05 -0.02 0.03 -0.04 1.41 1.43 3faqA1 SER 201 H -0.02 0.02 -0.72 -0.55 8.46 7.19 3faqA1 SER 201 HA -0.10 0.13 0.77 -0.75 4.49 4.54 3faqA1 SER 201 HB2 -0.04 0.06 0.04 -0.04 3.95 3.97 3faqA1 SER 201 HB3 -0.02 -0.04 0.08 -0.04 3.93 3.91 3faqA1 ARG 202 H -0.02 0.09 0.11 -0.55 8.46 8.09 3faqA1 ARG 202 HA -0.02 -0.00 0.38 -0.75 4.34 3.95 3faqA1 ARG 202 HB2 -0.00 -0.05 0.16 -0.04 1.90 1.97 3faqA1 ARG 202 HB3 -0.02 0.07 0.05 -0.04 1.80 1.87 3faqA1 ARG 202 HG2 -0.00 0.03 0.07 -0.04 1.67 1.72 3faqA1 ARG 202 HG3 0.00 -0.05 0.04 -0.04 1.67 1.62 3faqA1 ARG 202 HD2 -0.01 0.06 -0.15 -0.04 3.22 3.08 3faqA1 ARG 202 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.11 3faqA1 LEU 203 H -0.03 0.47 -0.31 -0.55 8.37 7.96 3faqA1 LEU 203 HA -0.03 0.01 0.36 -0.75 4.35 3.93 3faqA1 LEU 203 HB2 -0.01 0.13 -0.12 -0.04 1.64 1.61 3faqA1 LEU 203 HB3 -0.02 -0.01 -0.08 -0.04 1.64 1.49 3faqA1 LEU 203 HG -0.07 -0.01 -0.15 -0.04 1.64 1.37 3faqA1 LEU 203 HD13 -0.07 -0.00 -0.25 -0.04 0.93 0.57 3faqA1 LEU 203 HD23 -0.07 0.02 -0.53 -0.04 0.89 0.27 3faqA1 ARG 204 H -0.05 0.50 -0.47 -0.55 8.46 7.89 3faqA1 ARG 204 HA -0.01 0.03 0.73 -0.75 4.34 4.33 3faqA1 ARG 204 HB2 -0.13 0.10 0.09 -0.04 1.90 1.93 3faqA1 ARG 204 HB3 -0.14 -0.08 -0.04 -0.04 1.80 1.51 3faqA1 ARG 204 HG2 -0.19 -0.03 -0.02 -0.04 1.67 1.38 3faqA1 ARG 204 HG3 -0.15 0.23 0.07 -0.04 1.67 1.77 3faqA1 ARG 204 HD2 -1.15 0.02 0.03 -0.04 3.22 2.08 3faqA1 ARG 204 HD3 -0.39 -0.06 0.08 -0.04 3.22 2.81 3faqA1 ASN 205 H 0.00 0.52 0.03 -0.55 8.53 8.53 3faqA1 ASN 205 HA 0.00 0.12 0.71 -0.75 4.76 4.84 3faqA1 ASN 205 HB2 0.02 0.06 -0.18 -0.04 2.88 2.73 3faqA1 ASN 205 HB3 0.03 0.05 -0.07 -0.04 2.79 2.76 3faqA1 ASN 205 HD21 0.04 -0.00 -0.07 -0.04 7.03 6.96 3faqA1 ASN 205 HD22 0.05 0.09 -0.06 -0.04 7.74 7.77 3faqA1 LEU 206 H -0.02 0.33 -0.03 -0.55 8.37 8.10 3faqA1 LEU 206 HA -0.03 0.20 0.78 -0.75 4.35 4.55 3faqA1 LEU 206 HB2 -0.03 0.01 0.02 -0.04 1.64 1.60 3faqA1 LEU 206 HB3 -0.04 -0.03 0.12 -0.04 1.64 1.66 3faqA1 LEU 206 HG -0.06 0.08 -0.22 -0.04 1.64 1.40 3faqA1 LEU 206 HD13 -0.07 0.00 -0.03 -0.04 0.93 0.79 3faqA1 LEU 206 HD23 -0.12 0.03 -0.16 -0.04 0.89 0.60 3faqA1 SER 207 H 0.00 0.04 -0.33 -0.55 8.46 7.63 3faqA1 SER 207 HA 0.01 0.08 0.40 -0.75 4.49 4.22 3faqA1 SER 207 HB2 0.02 -0.02 0.03 -0.04 3.95 3.94 3faqA1 SER 207 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 3faqA1 SER 208 H 0.01 0.23 -0.68 -0.55 8.46 7.47 3faqA1 SER 208 HA 0.02 0.16 0.55 -0.75 4.49 4.47 3faqA1 SER 208 HB2 0.03 -0.11 -0.09 -0.04 3.95 3.73 3faqA1 SER 208 HB3 0.02 0.07 0.06 -0.04 3.93 4.04 3faqA1 PRO 209 HA 0.02 0.06 0.71 -0.51 4.44 4.72 3faqA1 PRO 209 HB2 0.04 0.05 0.28 -0.04 2.28 2.60 3faqA1 PRO 209 HB3 0.02 0.01 0.15 -0.04 2.02 2.17 3faqA1 PRO 209 HG2 0.03 0.09 0.00 -0.04 2.03 2.11 3faqA1 PRO 209 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 3faqA1 PRO 209 HD2 0.02 0.13 0.19 -0.04 3.68 3.98 3faqA1 PRO 209 HD3 0.02 0.16 0.12 -0.04 3.65 3.90 3faqA1 LEU 210 H 0.03 0.18 -0.46 -0.55 8.37 7.58 3faqA1 LEU 210 HA 0.05 0.28 0.80 -0.75 4.35 4.72 3faqA1 LEU 210 HB2 0.04 -0.04 -0.03 -0.04 1.64 1.56 3faqA1 LEU 210 HB3 0.03 0.07 0.06 -0.04 1.64 1.77 3faqA1 LEU 210 HG 0.03 -0.13 -0.21 -0.04 1.64 1.29 3faqA1 LEU 210 HD13 0.03 0.00 -0.05 -0.04 0.93 0.88 3faqA1 LEU 210 HD23 0.03 0.04 -0.06 -0.04 0.89 0.86 3faqA1 GLY 211 H 0.04 0.06 -0.04 -0.55 8.43 7.94 3faqA1 GLY 211 HA2 0.07 0.02 0.31 -0.51 4.01 3.90 3faqA1 GLY 211 HA3 0.10 0.08 0.38 -0.51 4.01 4.05 3faqA1 LEU 212 H 0.08 -0.04 -0.21 -0.55 8.37 7.64 3faqA1 LEU 212 HA 0.17 0.17 0.59 -0.75 4.35 4.53 3faqA1 LEU 212 HB2 0.07 0.00 -0.07 -0.04 1.64 1.60 3faqA1 LEU 212 HB3 0.08 -0.01 0.14 -0.04 1.64 1.82 3faqA1 LEU 212 HG 0.05 -0.16 -0.18 -0.04 1.64 1.31 3faqA1 LEU 212 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 3faqA1 LEU 212 HD23 0.02 0.03 -0.05 -0.04 0.89 0.85 3faqA1 MET 213 H 0.21 0.10 0.16 -0.55 8.47 8.40 3faqA1 MET 213 HA 0.08 0.12 0.74 -0.75 4.52 4.71 3faqA1 MET 213 HB2 0.08 -0.08 0.08 -0.04 2.15 2.19 3faqA1 MET 213 HB3 -0.00 0.17 0.08 -0.04 2.03 2.24 3faqA1 MET 213 HG2 0.02 -0.07 -0.05 -0.04 2.63 2.49 3faqA1 MET 213 HG3 -0.12 -0.01 0.04 -0.04 2.56 2.43 3faqA1 MET 213 HE3 -0.03 0.05 0.00 -0.04 2.10 2.08 3faqA1 ALA 214 H -0.00 0.91 0.34 -0.55 8.40 9.10 3faqA1 ALA 214 HA 0.00 -0.07 0.49 -0.75 4.34 4.00 3faqA1 ALA 214 HB3 -0.02 0.03 -0.08 -0.04 1.41 1.29 3faqA1 VAL 215 H -0.03 0.07 0.18 -0.55 8.24 7.91 3faqA1 VAL 215 HA -0.14 0.28 0.96 -0.75 4.13 4.47 3faqA1 VAL 215 HB -0.33 -0.06 0.22 -0.04 2.12 1.90 3faqA1 VAL 215 HG13 -0.07 0.04 -0.11 -0.04 0.97 0.78 3faqA1 VAL 215 HG23 -0.08 0.01 -0.07 -0.04 0.95 0.77 3faqA1 ASN 216 H -0.34 0.27 -0.00 -0.55 8.53 7.91 3faqA1 ASN 216 HA -0.15 0.05 0.73 -0.75 4.76 4.64 3faqA1 ASN 216 HB2 -0.34 -0.05 -0.01 -0.04 2.88 2.44 3faqA1 ASN 216 HB3 -0.34 0.10 -0.18 -0.04 2.79 2.33 3faqA1 ASN 216 HD21 -1.03 -0.02 -0.06 -0.04 7.03 5.87 3faqA1 ASN 216 HD22 -1.14 0.29 -0.04 -0.04 7.74 6.82 3faqA1 GLN 217 H -0.04 0.04 0.22 -0.55 8.47 8.14 3faqA1 GLN 217 HA 0.16 0.26 0.74 -0.75 4.36 4.77 3faqA1 GLN 217 HB2 0.08 -0.03 0.08 -0.04 2.15 2.24 3faqA1 GLN 217 HB3 0.14 0.01 0.05 -0.04 2.02 2.18 3faqA1 GLN 217 HG2 0.04 0.08 -0.07 -0.04 2.40 2.41 3faqA1 GLN 217 HG3 0.09 -0.02 -0.02 -0.04 2.39 2.40 3faqA1 GLN 217 HE21 0.17 -0.02 -0.13 -0.04 6.97 6.95 3faqA1 GLN 217 HE22 0.05 0.09 -0.13 -0.04 7.69 7.65 3faqA1 GLU 218 H 0.04 -0.05 0.09 -0.55 8.60 8.13 3faqA1 GLU 218 HA 0.17 0.19 0.65 -0.75 4.29 4.55 3faqA1 GLU 218 HB2 0.24 -0.09 0.12 -0.04 2.09 2.33 3faqA1 GLU 218 HB3 0.27 0.06 -0.05 -0.04 1.99 2.23 3faqA1 GLU 218 HG2 0.14 0.04 0.02 -0.04 2.34 2.50 3faqA1 GLU 218 HG3 0.13 0.03 0.07 -0.04 2.34 2.53 3faqA1 ALA 219 H -0.07 0.13 -0.21 -0.55 8.40 7.70 3faqA1 ALA 219 HA 0.26 0.14 0.68 -0.75 4.34 4.67 3faqA1 ALA 219 HB3 0.19 0.03 -0.12 -0.04 1.41 1.47 3faqA1 TRP 220 H 0.37 0.20 0.12 -0.55 7.97 8.12 3faqA1 TRP 220 HA -0.07 0.27 0.98 -0.75 4.62 5.04 3faqA1 TRP 220 HB2 0.03 -0.04 -0.01 -0.04 3.23 3.17 3faqA1 TRP 220 HB3 -0.04 -0.08 -0.09 -0.04 3.23 2.98 3faqA1 TRP 220 HD1 0.05 -0.05 -0.38 -0.04 7.22 6.81 3faqA1 TRP 220 HE1 0.03 0.08 -0.14 -0.04 10.20 10.12 3faqA1 TRP 220 HE3 -0.06 0.04 -0.46 -0.04 7.59 7.07 3faqA1 TRP 220 HZ2 0.01 -0.02 -0.05 -0.04 7.44 7.34 3faqA1 TRP 220 HZ3 -0.04 0.05 -0.25 -0.04 7.13 6.85 3faqA1 TRP 220 HH2 -0.01 -0.02 -0.07 -0.04 7.19 7.05 3faqA1 ASP 221 H -0.20 0.66 0.06 -0.55 8.40 8.37 3faqA1 ASP 221 HA -0.21 0.14 0.85 -0.75 4.63 4.66 3faqA1 ASP 221 HB2 -1.38 0.01 -0.05 -0.04 2.71 1.25 3faqA1 ASP 221 HB3 -0.56 0.15 0.06 -0.04 2.70 2.31 3faqA1 HIS 222 H 0.16 0.24 -0.03 -0.55 8.41 8.24 3faqA1 HIS 222 HA 0.08 0.03 0.30 -0.75 4.63 4.29 3faqA1 HIS 222 HB2 0.19 0.12 -0.11 -0.04 3.26 3.42 3faqA1 HIS 222 HB3 0.20 0.04 0.20 -0.04 3.20 3.59 3faqA1 HIS 222 HD2 0.07 0.01 0.07 -0.04 6.97 7.08 3faqA1 HIS 222 HE1 0.07 0.00 0.01 -0.04 7.75 7.79 3faqA1 GLY 223 H 0.20 0.04 -0.24 -0.55 8.43 7.89 3faqA1 GLY 223 HA2 -0.02 -0.02 0.25 -0.51 4.01 3.71 3faqA1 GLY 223 HA3 0.06 0.11 0.45 -0.51 4.01 4.13 3faqA1 LEU 224 H 0.14 0.41 -0.74 -0.55 8.37 7.63 3faqA1 LEU 224 HA 0.10 0.15 0.77 -0.75 4.35 4.62 3faqA1 LEU 224 HB2 -0.12 0.10 0.10 -0.04 1.64 1.68 3faqA1 LEU 224 HB3 -0.11 0.01 0.11 -0.04 1.64 1.61 3faqA1 LEU 224 HG -0.03 0.11 -0.09 -0.04 1.64 1.59 3faqA1 LEU 224 HD13 -0.35 0.00 -0.17 -0.04 0.93 0.37 3faqA1 LEU 224 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.70 3faqA1 ALA 225 H -0.05 0.15 0.16 -0.55 8.40 8.11 3faqA1 ALA 225 HA -0.48 0.09 0.63 -0.75 4.34 3.82 3faqA1 ALA 225 HB3 -0.15 0.04 0.10 -0.04 1.41 1.36 3faqA1 TYR 226 H -0.43 0.16 0.28 -0.55 8.29 7.76 3faqA1 TYR 226 HA -0.30 0.13 0.80 -0.75 4.56 4.43 3faqA1 TYR 226 HB2 -0.42 0.10 0.10 -0.04 3.06 2.79 3faqA1 TYR 226 HB3 -0.30 0.10 0.05 -0.04 2.98 2.79 3faqA1 TYR 226 HD2 -0.21 0.09 -0.15 -0.04 7.15 6.84 3faqA1 TYR 226 HE2 -0.06 0.01 -0.18 -0.04 6.85 6.58 3faqA1 LEU 227 H -0.37 0.07 0.13 -0.55 8.37 7.66 3faqA1 LEU 227 HA -0.19 0.23 0.68 -0.75 4.35 4.31 3faqA1 LEU 227 HB2 -0.48 -0.12 0.08 -0.04 1.64 1.08 3faqA1 LEU 227 HB3 -0.15 0.26 0.11 -0.04 1.64 1.82 3faqA1 LEU 227 HG -0.35 -0.10 -0.04 -0.04 1.64 1.11 3faqA1 LEU 227 HD13 -0.40 -0.02 -0.10 -0.04 0.93 0.36 3faqA1 LEU 227 HD23 -0.15 0.06 -0.01 -0.04 0.89 0.74 3faqA1 PRO 228 HA -0.18 -0.07 0.34 -0.51 4.44 4.01 3faqA1 PRO 228 HB2 -0.03 0.02 -0.05 -0.04 2.28 2.18 3faqA1 PRO 228 HB3 -0.04 -0.00 -0.04 -0.04 2.02 1.90 3faqA1 PRO 228 HG2 -0.06 0.12 -0.05 -0.04 2.03 2.01 3faqA1 PRO 228 HG3 -0.09 -0.07 -0.55 -0.04 2.03 1.28 3faqA1 PRO 228 HD2 -0.09 0.26 0.26 -0.04 3.68 4.07 3faqA1 PRO 228 HD3 -0.12 0.18 0.34 -0.04 3.65 4.01 3faqA1 PHE 229 H 0.02 0.03 0.12 -0.55 8.34 7.96 3faqA1 PHE 229 HA 0.01 0.20 0.60 -0.75 4.62 4.68 3faqA1 PHE 229 HB2 -0.01 -0.09 0.05 -0.04 3.15 3.06 3faqA1 PHE 229 HB3 -0.02 0.11 -0.09 -0.04 3.06 3.02 3faqA1 PHE 229 HD2 -0.07 0.04 -0.13 -0.04 7.28 7.09 3faqA1 PHE 229 HE2 -0.15 0.01 -0.11 -0.04 7.38 7.08 3faqA1 PHE 229 HZ -0.07 -0.03 -0.09 -0.04 7.32 7.09 3faqA1 ASN 230 H 0.19 0.51 0.12 -0.55 8.53 8.79 3faqA1 ASN 230 HA 0.07 0.08 0.69 -0.75 4.76 4.84 3faqA1 ASN 230 HB2 0.07 0.13 -0.22 -0.04 2.88 2.82 3faqA1 ASN 230 HB3 0.05 -0.02 0.01 -0.04 2.79 2.79 3faqA1 ASN 230 HD21 0.10 -0.02 -0.01 -0.04 7.03 7.07 3faqA1 ASN 230 HD22 0.07 0.10 -0.07 -0.04 7.74 7.79 3faqA1 ASN 231 H 0.05 0.13 0.11 -0.55 8.53 8.27 3faqA1 ASN 231 HA 0.02 0.12 0.41 -0.75 4.76 4.55 3faqA1 ASN 231 HB2 0.02 0.00 0.04 -0.04 2.88 2.90 3faqA1 ASN 231 HB3 0.04 0.04 0.05 -0.04 2.79 2.87 3faqA1 ASN 231 HD21 0.02 0.01 -0.04 -0.04 7.03 6.98 3faqA1 ASN 231 HD22 0.03 -0.12 0.05 -0.04 7.74 7.66 3faqA1 LYS 232 H 0.03 -0.00 -0.11 -0.55 8.42 7.78 3faqA1 LYS 232 HA 0.01 -0.03 0.34 -0.75 4.32 3.88 3faqA1 LYS 232 HB2 0.04 -0.06 0.08 -0.04 1.87 1.88 3faqA1 LYS 232 HB3 0.02 0.07 -0.05 -0.04 1.79 1.79 3faqA1 LYS 232 HG2 0.00 0.00 -0.03 -0.04 1.46 1.40 3faqA1 LYS 232 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.40 3faqA1 LYS 232 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.58 3faqA1 LYS 232 HD3 -0.00 0.05 -0.15 -0.04 1.68 1.54 3faqA1 LYS 232 HE2 -0.02 0.11 -0.24 -0.04 2.99 2.80 3faqA1 LYS 232 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.83 3faqA1 LYS 233 H -0.01 0.13 0.19 -0.55 8.42 8.18 3faqA1 LYS 233 HA -0.01 0.11 0.77 -0.75 4.32 4.43 3faqA1 LYS 233 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 3faqA1 LYS 233 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.70 3faqA1 LYS 233 HG2 -0.02 -0.09 -0.03 -0.04 1.46 1.28 3faqA1 LYS 233 HG3 -0.02 0.16 -0.24 -0.04 1.46 1.32 3faqA1 LYS 233 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.65 3faqA1 LYS 233 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 3faqA1 LYS 233 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3faqA1 LYS 233 HE3 -0.04 -0.04 -0.06 -0.04 2.99 2.81 3faqA1 PRO 234 HA -0.01 -0.03 0.33 -0.51 4.44 4.22 3faqA1 PRO 234 HB2 -0.05 0.00 -0.02 -0.04 2.28 2.17 3faqA1 PRO 234 HB3 -0.05 0.07 -0.11 -0.04 2.02 1.88 3faqA1 PRO 234 HG2 -0.06 0.01 0.09 -0.04 2.03 2.03 3faqA1 PRO 234 HG3 -0.04 0.00 0.10 -0.04 2.03 2.05 3faqA1 PRO 234 HD2 -0.03 0.08 -0.05 -0.04 3.68 3.64 3faqA1 PRO 234 HD3 -0.03 0.24 0.63 -0.04 3.65 4.46 3faqA1 SER 235 H 0.01 0.17 0.15 -0.55 8.46 8.25 3faqA1 SER 235 HA -0.01 0.84 1.91 -0.75 4.49 6.47 3faqA1 SER 235 HB2 -0.02 0.05 -0.01 -0.04 3.95 3.93 3faqA1 SER 235 HB3 -0.00 -0.40 0.07 -0.04 3.93 3.56 3faqA1 PRO 236 HA 0.05 0.18 0.84 -0.51 4.44 5.00 3faqA1 PRO 236 HB2 -0.53 0.05 -0.02 -0.04 2.28 1.74 3faqA1 PRO 236 HB3 -0.25 0.25 0.14 -0.04 2.02 2.12 3faqA1 PRO 236 HG2 -0.08 -0.06 0.13 -0.04 2.03 1.98 3faqA1 PRO 236 HG3 -0.30 0.06 0.08 -0.04 2.03 1.83 3faqA1 PRO 236 HD2 -0.02 0.09 0.26 -0.04 3.68 3.98 3faqA1 PRO 236 HD3 -0.08 0.22 0.03 -0.04 3.65 3.77 3faqA1 CYS 237 H 0.03 0.11 0.02 -0.55 8.50 8.12 3faqA1 CYS 237 HA 0.11 0.38 0.51 -0.75 4.58 4.83 3faqA1 CYS 237 HB2 0.00 -0.17 -0.02 -0.04 2.97 2.74 3faqA1 CYS 237 HB3 0.02 0.02 0.01 -0.04 2.97 2.98 3faqA1 GLU 238 H 0.03 -0.03 -0.47 -0.55 8.60 7.59 3faqA1 GLU 238 HA -0.02 0.03 0.36 -0.75 4.29 3.90 3faqA1 GLU 238 HB2 0.00 -0.08 0.03 -0.04 2.09 2.01 3faqA1 GLU 238 HB3 0.02 0.05 -0.11 -0.04 1.99 1.91 3faqA1 GLU 238 HG2 -0.06 -0.02 -0.09 -0.04 2.34 2.14 3faqA1 GLU 238 HG3 -0.08 -0.02 -0.36 -0.04 2.34 1.84 3faqA1 PHE 239 H 0.19 0.24 -0.32 -0.55 8.34 7.89 3faqA1 PHE 239 HA 0.01 -0.03 0.30 -0.75 4.62 4.15 3faqA1 PHE 239 HB2 0.04 0.04 0.16 -0.04 3.15 3.35 3faqA1 PHE 239 HB3 0.06 0.23 0.16 -0.04 3.06 3.47 3faqA1 PHE 239 HD2 0.14 -0.00 -0.10 -0.04 7.28 7.28 3faqA1 PHE 239 HE2 0.24 0.08 0.02 -0.04 7.38 7.67 3faqA1 PHE 239 HZ 0.13 -0.03 0.05 -0.04 7.32 7.44 3faqA1 ILE 240 H 0.10 0.36 -0.27 -0.55 8.25 7.90 3faqA1 ILE 240 HA -0.03 0.06 0.37 -0.75 4.18 3.82 3faqA1 ILE 240 HB 0.10 -0.02 0.11 -0.04 1.89 2.04 3faqA1 ILE 240 HG12 0.12 0.11 -0.08 -0.04 1.49 1.59 3faqA1 ILE 240 HG13 0.11 0.11 -0.06 -0.04 1.21 1.33 3faqA1 ILE 240 HG23 -0.21 0.09 -0.03 -0.04 0.93 0.74 3faqA1 ILE 240 HD13 0.40 -0.05 -0.25 -0.04 0.88 0.95 3faqA1 ASN 241 H -0.09 0.36 -0.92 -0.55 8.53 7.32 3faqA1 ASN 241 HA -0.21 0.05 0.48 -0.75 4.76 4.33 3faqA1 ASN 241 HB2 -0.27 0.24 -0.05 -0.04 2.88 2.76 3faqA1 ASN 241 HB3 -0.38 -0.02 0.08 -0.04 2.79 2.44 3faqA1 ASN 241 HD21 -1.02 0.01 0.00 -0.04 7.03 5.97 3faqA1 ASN 241 HD22 -1.39 0.09 0.02 -0.04 7.74 6.42 3faqA1 THR 242 H -0.19 0.23 0.10 -0.55 8.28 7.88 3faqA1 THR 242 HA -0.11 0.17 0.45 -0.75 4.39 4.15 3faqA1 THR 242 HB -0.08 -0.01 0.14 -0.04 4.32 4.33 3faqA1 THR 242 HG23 -0.09 0.03 0.04 -0.04 1.22 1.15 3faqA1 THR 243 H -0.22 0.00 -0.60 -0.55 8.28 6.91 3faqA1 THR 243 HA -0.12 0.19 0.73 -0.75 4.39 4.44 3faqA1 THR 243 HB -0.25 -0.01 0.00 -0.04 4.32 4.02 3faqA1 THR 243 HG23 -0.13 0.01 -0.04 -0.04 1.22 1.01 3faqA1 ALA 244 H -0.30 0.18 -0.00 -0.55 8.40 7.73 3faqA1 ALA 244 HA -0.16 0.16 0.62 -0.75 4.34 4.21 3faqA1 ALA 244 HB3 -0.36 0.01 0.06 -0.04 1.41 1.08 3faqA1 ARG 245 H -0.14 0.21 -0.10 -0.55 8.46 7.88 3faqA1 ARG 245 HA -0.09 -0.00 0.27 -0.75 4.34 3.76 3faqA1 ARG 245 HB2 -0.09 0.11 -0.27 -0.04 1.90 1.62 3faqA1 ARG 245 HB3 -0.10 -0.04 0.13 -0.04 1.80 1.75 3faqA1 ARG 245 HG2 -0.07 -0.04 -0.02 -0.04 1.67 1.50 3faqA1 ARG 245 HG3 -0.08 0.12 -0.22 -0.04 1.67 1.44 3faqA1 ARG 245 HD2 -0.06 -0.04 -0.02 -0.04 3.22 3.05 3faqA1 ARG 245 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.09 3faqA1 VAL 246 H -0.06 0.15 -0.15 -0.55 8.24 7.64 3faqA1 VAL 246 HA -0.29 0.27 0.93 -0.75 4.13 4.29 3faqA1 VAL 246 HB 0.06 -0.17 0.01 -0.04 2.12 1.98 3faqA1 VAL 246 HG13 0.01 0.05 -0.16 -0.04 0.97 0.82 3faqA1 VAL 246 HG23 0.07 -0.01 -0.24 -0.04 0.95 0.73 3faqA1 PRO 247 HA -0.11 -0.09 0.40 -0.51 4.44 4.14 3faqA1 PRO 247 HB2 -0.08 0.15 0.14 -0.04 2.28 2.46 3faqA1 PRO 247 HB3 -0.16 0.04 0.07 -0.04 2.02 1.92 3faqA1 PRO 247 HG2 -0.97 -0.02 -0.03 -0.04 2.03 0.97 3faqA1 PRO 247 HG3 -0.55 0.06 0.00 -0.04 2.03 1.50 3faqA1 PRO 247 HD2 -1.13 0.08 0.16 -0.04 3.68 2.76 3faqA1 PRO 247 HD3 -0.45 0.20 0.01 -0.04 3.65 3.36 3faqA1 CYS 248 H -0.02 0.07 0.19 -0.55 8.50 8.19 3faqA1 CYS 248 HA -0.19 0.07 0.50 -0.75 4.58 4.21 3faqA1 CYS 248 HB2 0.05 0.05 0.09 -0.04 2.97 3.12 3faqA1 CYS 248 HB3 0.06 0.00 0.12 -0.04 2.97 3.11 3faqA1 PHE 249 H -0.08 0.01 0.08 -0.55 8.34 7.80 3faqA1 PHE 249 HA 0.00 0.24 0.46 -0.75 4.62 4.57 3faqA1 PHE 249 HB2 -0.11 -0.10 -0.07 -0.04 3.15 2.82 3faqA1 PHE 249 HB3 -0.13 0.11 -0.07 -0.04 3.06 2.93 3faqA1 PHE 249 HD2 -0.18 0.08 -0.11 -0.04 7.28 7.03 3faqA1 PHE 249 HE2 -0.28 -0.00 -0.06 -0.04 7.38 7.00 3faqA1 PHE 249 HZ -0.28 -0.01 -0.03 -0.04 7.32 6.95 3faqA1 LEU 250 H 0.08 0.79 0.10 -0.55 8.37 8.80 3faqA1 LEU 250 HA -0.03 0.07 0.74 -0.75 4.35 4.37 3faqA1 LEU 250 HB2 0.03 -0.02 -0.45 -0.04 1.64 1.16 3faqA1 LEU 250 HB3 -0.02 0.02 -0.11 -0.04 1.64 1.49 3faqA1 LEU 250 HG -0.07 0.04 -0.26 -0.04 1.64 1.31 3faqA1 LEU 250 HD13 -0.06 -0.04 -0.00 -0.04 0.93 0.79 3faqA1 LEU 250 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.74 3faqA1 ALA 251 H -0.18 0.25 0.08 -0.55 8.40 8.00 3faqA1 ALA 251 HA -0.13 0.21 0.56 -0.75 4.34 4.22 3faqA1 ALA 251 HB3 -0.22 0.02 -0.06 -0.04 1.41 1.11 3faqA1 GLY 252 H -0.12 0.27 0.05 -0.55 8.43 8.08 3faqA1 GLY 252 HA2 -0.12 0.03 0.16 -0.51 4.01 3.57 3faqA1 GLY 252 HA3 -0.08 -0.07 -0.13 -0.51 4.01 3.22 3faqA1 ASP 253 H -0.15 0.14 -0.21 -0.55 8.40 7.64 3faqA1 ASP 253 HA -0.13 0.21 0.92 -0.75 4.63 4.88 3faqA1 ASP 253 HB2 -0.02 0.09 -0.02 -0.04 2.71 2.72 3faqA1 ASP 253 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.61 3faqA1 PHE 254 H 0.06 0.22 0.11 -0.55 8.34 8.17 3faqA1 PHE 254 HA -0.06 0.16 0.44 -0.75 4.62 4.40 3faqA1 PHE 254 HB2 -0.08 0.00 0.09 -0.04 3.15 3.12 3faqA1 PHE 254 HB3 0.00 0.00 0.08 -0.04 3.06 3.10 3faqA1 PHE 254 HD2 0.05 -0.01 0.06 -0.04 7.28 7.33 3faqA1 PHE 254 HE2 0.04 0.01 0.02 -0.04 7.38 7.40 3faqA1 PHE 254 HZ 0.02 0.00 0.01 -0.04 7.32 7.32 3faqA1 ARG 255 H -0.24 0.12 -0.30 -0.55 8.46 7.49 3faqA1 ARG 255 HA -0.05 0.15 0.53 -0.75 4.34 4.22 3faqA1 ARG 255 HB2 -0.48 0.06 -0.02 -0.04 1.90 1.42 3faqA1 ARG 255 HB3 -0.21 -0.01 0.09 -0.04 1.80 1.63 3faqA1 ARG 255 HG2 -0.28 0.02 -0.03 -0.04 1.67 1.34 3faqA1 ARG 255 HG3 -0.64 -0.09 -0.07 -0.04 1.67 0.82 3faqA1 ARG 255 HD2 -0.73 0.02 -0.01 -0.04 3.22 2.47 3faqA1 ARG 255 HD3 -0.78 -0.01 -0.02 -0.04 3.22 2.37 3faqA1 ALA 256 H -0.15 0.35 -0.49 -0.55 8.40 7.57 3faqA1 ALA 256 HA -0.15 0.06 0.19 -0.75 4.34 3.68 3faqA1 ALA 256 HB3 -0.51 0.04 -0.04 -0.04 1.41 0.86 3faqA1 SER 257 H 0.00 0.24 -0.28 -0.55 8.46 7.87 3faqA1 SER 257 HA 0.06 0.10 0.50 -0.75 4.49 4.40 3faqA1 SER 257 HB2 0.16 0.11 0.04 -0.04 3.95 4.21 3faqA1 SER 257 HB3 0.10 -0.01 0.09 -0.04 3.93 4.07 3faqA1 GLU 258 H -0.13 0.59 -0.45 -0.55 8.60 8.06 3faqA1 GLU 258 HA -1.07 0.02 0.25 -0.75 4.29 2.74 3faqA1 GLU 258 HB2 -0.16 0.15 0.16 -0.04 2.09 2.20 3faqA1 GLU 258 HB3 -0.11 -0.02 0.09 -0.04 1.99 1.91 3faqA1 GLU 258 HG2 -0.43 -0.01 0.16 -0.04 2.34 2.02 3faqA1 GLU 258 HG3 -0.16 0.00 0.05 -0.04 2.34 2.20 3faqA1 GLN 259 H -0.09 0.18 -0.44 -0.55 8.47 7.57 3faqA1 GLN 259 HA 0.01 0.29 0.86 -0.75 4.36 4.77 3faqA1 GLN 259 HB2 0.11 0.21 -0.53 -0.04 2.15 1.90 3faqA1 GLN 259 HB3 -0.01 -0.01 -0.16 -0.04 2.02 1.79 3faqA1 GLN 259 HG2 0.03 -0.12 -0.23 -0.04 2.40 2.03 3faqA1 GLN 259 HG3 0.13 0.12 -0.13 -0.04 2.39 2.47 3faqA1 GLN 259 HE21 -0.03 0.10 -0.17 -0.04 6.97 6.82 3faqA1 GLN 259 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 3faqA1 ILE 260 H -0.04 0.55 0.23 -0.55 8.25 8.44 3faqA1 ILE 260 HA -0.01 0.08 0.27 -0.75 4.18 3.77 3faqA1 ILE 260 HB -0.10 0.10 0.24 -0.04 1.89 2.08 3faqA1 ILE 260 HG12 -0.09 -0.06 0.00 -0.04 1.49 1.30 3faqA1 ILE 260 HG13 -0.09 0.26 0.17 -0.04 1.21 1.50 3faqA1 ILE 260 HG23 -0.08 -0.03 -0.17 -0.04 0.93 0.61 3faqA1 ILE 260 HD13 -0.24 -0.02 -0.07 -0.04 0.88 0.51 3faqA1 LEU 261 H -0.02 0.07 -0.52 -0.55 8.37 7.36 3faqA1 LEU 261 HA -0.02 0.10 0.51 -0.75 4.35 4.18 3faqA1 LEU 261 HB2 -0.01 -0.03 0.01 -0.04 1.64 1.57 3faqA1 LEU 261 HB3 -0.01 0.04 -0.06 -0.04 1.64 1.57 3faqA1 LEU 261 HG -0.01 0.00 0.04 -0.04 1.64 1.64 3faqA1 LEU 261 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.82 3faqA1 LEU 261 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 3faqA1 LEU 262 H 0.00 0.96 0.03 -0.55 8.37 8.81 3faqA1 LEU 262 HA -0.02 0.13 0.74 -0.75 4.35 4.45 3faqA1 LEU 262 HB2 -0.04 -0.02 0.00 -0.04 1.64 1.55 3faqA1 LEU 262 HB3 -0.00 -0.00 0.14 -0.04 1.64 1.74 3faqA1 LEU 262 HG 0.16 0.11 -0.21 -0.04 1.64 1.65 3faqA1 LEU 262 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 3faqA1 LEU 262 HD23 0.08 -0.05 -0.09 -0.04 0.89 0.79 3faqA1 ALA 263 H 0.03 0.29 -0.01 -0.55 8.40 8.17 3faqA1 ALA 263 HA 0.02 0.11 0.48 -0.75 4.34 4.19 3faqA1 ALA 263 HB3 0.14 0.02 -0.00 -0.04 1.41 1.53 3faqA1 THR 264 H -0.00 0.31 -0.23 -0.55 8.28 7.81 3faqA1 THR 264 HA -0.08 0.06 0.44 -0.75 4.39 4.06 3faqA1 THR 264 HB -0.02 0.04 0.07 -0.04 4.32 4.38 3faqA1 THR 264 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.95 3faqA1 ALA 265 H 0.01 0.28 -0.27 -0.55 8.40 7.87 3faqA1 ALA 265 HA 0.07 0.03 0.34 -0.75 4.34 4.02 3faqA1 ALA 265 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 3faqA1 HIS 266 H 0.06 0.25 -0.68 -0.55 8.41 7.50 3faqA1 HIS 266 HA -0.10 0.02 0.42 -0.75 4.63 4.22 3faqA1 HIS 266 HB2 -0.14 0.16 0.14 -0.04 3.26 3.39 3faqA1 HIS 266 HB3 -0.16 -0.02 -0.04 -0.04 3.20 2.94 3faqA1 HIS 266 HD2 -0.13 0.00 -0.02 -0.04 6.97 6.78 3faqA1 HIS 266 HE1 -0.02 -0.03 -0.12 -0.04 7.75 7.53 3faqA1 THR 267 H -0.08 0.40 -0.19 -0.55 8.28 7.86 3faqA1 THR 267 HA -0.15 -0.02 0.34 -0.75 4.39 3.81 3faqA1 THR 267 HB -0.10 0.26 0.24 -0.04 4.32 4.68 3faqA1 THR 267 HG23 -0.11 -0.01 -0.03 -0.04 1.22 1.03 3faqA1 LEU 268 H -0.06 0.34 -0.22 -0.55 8.37 7.88 3faqA1 LEU 268 HA -0.12 0.10 0.43 -0.75 4.35 4.01 3faqA1 LEU 268 HB2 -0.02 0.07 0.11 -0.04 1.64 1.76 3faqA1 LEU 268 HB3 -0.12 -0.02 -0.08 -0.04 1.64 1.37 3faqA1 LEU 268 HG -0.14 0.04 -0.10 -0.04 1.64 1.39 3faqA1 LEU 268 HD13 -0.09 0.03 -0.06 -0.04 0.93 0.76 3faqA1 LEU 268 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.78 3faqA1 LEU 269 H -0.07 0.42 -0.23 -0.55 8.37 7.94 3faqA1 LEU 269 HA -0.13 0.00 0.42 -0.75 4.35 3.89 3faqA1 LEU 269 HB2 -0.12 0.15 0.15 -0.04 1.64 1.78 3faqA1 LEU 269 HB3 -0.12 -0.06 0.03 -0.04 1.64 1.45 3faqA1 LEU 269 HG 0.02 0.18 0.07 -0.04 1.64 1.87 3faqA1 LEU 269 HD13 -0.12 -0.03 -0.04 -0.04 0.93 0.70 3faqA1 LEU 269 HD23 0.13 -0.02 -0.03 -0.04 0.89 0.93 3faqA1 LEU 270 H -0.10 0.49 -0.14 -0.55 8.37 8.08 3faqA1 LEU 270 HA -0.10 0.05 0.50 -0.75 4.35 4.05 3faqA1 LEU 270 HB2 -0.11 0.03 0.09 -0.04 1.64 1.60 3faqA1 LEU 270 HB3 -0.11 0.07 0.09 -0.04 1.64 1.66 3faqA1 LEU 270 HG -0.04 -0.11 -0.10 -0.04 1.64 1.35 3faqA1 LEU 270 HD13 -0.10 0.02 0.05 -0.04 0.93 0.86 3faqA1 LEU 270 HD23 -0.12 0.00 -0.13 -0.04 0.89 0.60 3faqA1 ARG 271 H -0.10 0.60 -0.07 -0.55 8.46 8.34 3faqA1 ARG 271 HA -0.06 -0.05 0.41 -0.75 4.34 3.88 3faqA1 ARG 271 HB2 -0.12 0.17 0.23 -0.04 1.90 2.14 3faqA1 ARG 271 HB3 -0.11 -0.02 0.10 -0.04 1.80 1.73 3faqA1 ARG 271 HG2 -0.10 -0.19 0.12 -0.04 1.67 1.45 3faqA1 ARG 271 HG3 -0.12 0.21 0.14 -0.04 1.67 1.86 3faqA1 ARG 271 HD2 -0.13 -0.00 0.04 -0.04 3.22 3.08 3faqA1 ARG 271 HD3 -0.13 0.02 0.14 -0.04 3.22 3.21 3faqA1 GLU 272 H -0.13 0.45 -0.25 -0.55 8.60 8.13 3faqA1 GLU 272 HA -0.16 0.05 0.46 -0.75 4.29 3.89 3faqA1 GLU 272 HB2 -0.28 0.05 0.08 -0.04 2.09 1.90 3faqA1 GLU 272 HB3 -0.21 0.09 0.11 -0.04 1.99 1.94 3faqA1 GLU 272 HG2 -0.51 -0.05 -0.03 -0.04 2.34 1.71 3faqA1 GLU 272 HG3 -0.24 -0.01 -0.18 -0.04 2.34 1.88 3faqA1 HIS 273 H 0.01 0.44 -0.25 -0.55 8.41 8.07 3faqA1 HIS 273 HA -0.04 0.03 0.47 -0.75 4.63 4.33 3faqA1 HIS 273 HB2 0.01 0.01 0.13 -0.04 3.26 3.37 3faqA1 HIS 273 HB3 -0.02 0.14 0.27 -0.04 3.20 3.54 3faqA1 HIS 273 HD2 0.08 -0.16 -0.09 -0.04 6.97 6.76 3faqA1 HIS 273 HE1 -0.29 0.14 0.10 -0.04 7.75 7.66 3faqA1 ASN 274 H 0.07 0.56 0.08 -0.55 8.53 8.70 3faqA1 ASN 274 HA -0.05 -0.01 0.44 -0.75 4.76 4.39 3faqA1 ASN 274 HB2 -0.00 0.11 0.15 -0.04 2.88 3.10 3faqA1 ASN 274 HB3 0.01 -0.02 0.00 -0.04 2.79 2.74 3faqA1 ASN 274 HD21 0.03 0.19 -0.00 -0.04 7.03 7.21 3faqA1 ASN 274 HD22 0.02 -0.03 0.00 -0.04 7.74 7.69 3faqA1 ARG 275 H -0.08 0.45 -0.44 -0.55 8.46 7.83 3faqA1 ARG 275 HA -0.06 -0.01 0.52 -0.75 4.34 4.04 3faqA1 ARG 275 HB2 -0.08 0.08 0.14 -0.04 1.90 2.00 3faqA1 ARG 275 HB3 -0.11 0.04 0.24 -0.04 1.80 1.92 3faqA1 ARG 275 HG2 -0.10 -0.04 -0.26 -0.04 1.67 1.23 3faqA1 ARG 275 HG3 -0.07 -0.08 0.05 -0.04 1.67 1.53 3faqA1 ARG 275 HD2 -0.09 0.19 0.05 -0.04 3.22 3.33 3faqA1 ARG 275 HD3 -0.12 -0.02 -0.03 -0.04 3.22 3.00 3faqA1 LEU 276 H -0.15 0.71 0.04 -0.55 8.37 8.42 3faqA1 LEU 276 HA -0.14 -0.04 0.46 -0.75 4.35 3.87 3faqA1 LEU 276 HB2 -0.20 0.22 0.34 -0.04 1.64 1.96 3faqA1 LEU 276 HB3 -0.19 -0.05 0.03 -0.04 1.64 1.39 3faqA1 LEU 276 HG -0.19 -0.04 0.07 -0.04 1.64 1.44 3faqA1 LEU 276 HD13 -0.17 -0.03 0.03 -0.04 0.93 0.73 3faqA1 LEU 276 HD23 -0.16 0.06 -0.00 -0.04 0.89 0.75 3faqA1 ALA 277 H -0.24 0.61 -0.19 -0.55 8.40 8.04 3faqA1 ALA 277 HA -0.09 0.01 0.41 -0.75 4.34 3.92 3faqA1 ALA 277 HB3 -0.19 0.06 0.02 -0.04 1.41 1.27 3faqA1 ARG 278 H -0.06 0.43 -0.20 -0.55 8.46 8.08 3faqA1 ARG 278 HA -0.00 0.08 0.79 -0.75 4.34 4.45 3faqA1 ARG 278 HB2 -0.01 -0.07 0.07 -0.04 1.90 1.85 3faqA1 ARG 278 HB3 -0.01 0.00 0.09 -0.04 1.80 1.85 3faqA1 ARG 278 HG2 -0.04 0.24 0.28 -0.04 1.67 2.11 3faqA1 ARG 278 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.61 3faqA1 ARG 278 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.19 3faqA1 ARG 278 HD3 -0.01 -0.07 0.01 -0.04 3.22 3.11 3faqA1 GLU 279 H -0.06 0.55 0.01 -0.55 8.60 8.56 3faqA1 GLU 279 HA -0.03 0.00 0.40 -0.75 4.29 3.91 3faqA1 GLU 279 HB2 -0.08 0.15 0.18 -0.04 2.09 2.30 3faqA1 GLU 279 HB3 -0.06 -0.06 0.01 -0.04 1.99 1.83 3faqA1 GLU 279 HG2 -0.06 0.13 0.08 -0.04 2.34 2.46 3faqA1 GLU 279 HG3 -0.07 -0.04 0.03 -0.04 2.34 2.22 3faqA1 LEU 280 H -0.02 0.38 -0.43 -0.55 8.37 7.75 3faqA1 LEU 280 HA 0.01 0.05 0.40 -0.75 4.35 4.06 3faqA1 LEU 280 HB2 0.08 0.12 0.10 -0.04 1.64 1.89 3faqA1 LEU 280 HB3 0.32 -0.06 -0.07 -0.04 1.64 1.79 3faqA1 LEU 280 HG -0.07 0.22 0.05 -0.04 1.64 1.80 3faqA1 LEU 280 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.77 3faqA1 LEU 280 HD23 0.07 -0.02 -0.06 -0.04 0.89 0.84 3faqA1 LYS 281 H 0.04 0.43 -0.10 -0.55 8.42 8.23 3faqA1 LYS 281 HA 0.07 0.11 0.36 -0.75 4.32 4.10 3faqA1 LYS 281 HB2 0.06 0.09 0.16 -0.04 1.87 2.14 3faqA1 LYS 281 HB3 0.02 0.04 0.22 -0.04 1.79 2.03 3faqA1 LYS 281 HG2 0.03 -0.07 -0.00 -0.04 1.46 1.38 3faqA1 LYS 281 HG3 0.02 -0.04 -0.26 -0.04 1.46 1.13 3faqA1 LYS 281 HD2 0.05 -0.01 0.07 -0.04 1.69 1.76 3faqA1 LYS 281 HD3 0.07 0.06 0.05 -0.04 1.68 1.82 3faqA1 LYS 281 HE2 0.04 -0.09 0.00 -0.04 2.99 2.91 3faqA1 LYS 281 HE3 0.04 -0.10 0.02 -0.04 2.99 2.91 3faqA1 LYS 282 H -0.00 0.53 -0.35 -0.55 8.42 8.04 3faqA1 LYS 282 HA -0.01 -0.01 0.34 -0.75 4.32 3.89 3faqA1 LYS 282 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 3faqA1 LYS 282 HB3 -0.01 0.20 0.08 -0.04 1.79 2.01 3faqA1 LYS 282 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.38 3faqA1 LYS 282 HG3 -0.01 -0.07 0.12 -0.04 1.46 1.45 3faqA1 LYS 282 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 3faqA1 LYS 282 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.57 3faqA1 LYS 282 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.88 3faqA1 LYS 282 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 3faqA1 LEU 283 H -0.05 0.29 -0.75 -0.55 8.37 7.31 3faqA1 LEU 283 HA -0.04 0.09 0.89 -0.75 4.35 4.53 3faqA1 LEU 283 HB2 -0.03 0.13 -0.05 -0.04 1.64 1.64 3faqA1 LEU 283 HB3 -0.08 0.08 -0.00 -0.04 1.64 1.60 3faqA1 LEU 283 HG -0.01 -0.05 -0.01 -0.04 1.64 1.53 3faqA1 LEU 283 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 3faqA1 LEU 283 HD23 -0.03 -0.03 0.16 -0.04 0.89 0.95 3faqA1 ASN 284 H -0.15 0.33 -0.11 -0.55 8.53 8.06 3faqA1 ASN 284 HA -0.21 0.08 0.81 -0.75 4.76 4.69 3faqA1 ASN 284 HB2 -0.84 0.17 0.13 -0.04 2.88 2.30 3faqA1 ASN 284 HB3 -1.79 -0.19 0.21 -0.04 2.79 0.98 3faqA1 ASN 284 HD21 -0.97 0.25 0.03 -0.04 7.03 6.30 3faqA1 ASN 284 HD22 -4.47 -0.06 -0.01 -0.04 7.74 3.15 3faqA1 PRO 285 HA 0.03 0.16 0.46 -0.51 4.44 4.59 3faqA1 PRO 285 HB2 0.11 -0.07 0.04 -0.04 2.28 2.31 3faqA1 PRO 285 HB3 0.05 -0.00 0.08 -0.04 2.02 2.10 3faqA1 PRO 285 HG2 0.03 -0.02 0.01 -0.04 2.03 2.00 3faqA1 PRO 285 HG3 0.01 0.12 0.01 -0.04 2.03 2.14 3faqA1 PRO 285 HD2 0.15 0.02 0.06 -0.04 3.68 3.87 3faqA1 PRO 285 HD3 -0.01 0.16 -0.50 -0.04 3.65 3.25 3faqA1 HIS 286 H 0.62 0.04 -0.32 -0.55 8.41 8.20 3faqA1 HIS 286 HA 0.06 0.07 0.47 -0.75 4.63 4.47 3faqA1 HIS 286 HB2 0.09 -0.03 0.01 -0.04 3.26 3.29 3faqA1 HIS 286 HB3 0.02 -0.05 0.06 -0.04 3.20 3.20 3faqA1 HIS 286 HD2 0.08 -0.04 -0.09 -0.04 6.97 6.87 3faqA1 HIS 286 HE1 -0.27 0.15 0.18 -0.04 7.75 7.77 3faqA1 TRP 287 H -0.22 0.57 -0.14 -0.55 7.97 7.63 3faqA1 TRP 287 HA -0.09 -0.09 0.47 -0.75 4.62 4.16 3faqA1 TRP 287 HB2 -0.14 0.28 0.14 -0.04 3.23 3.47 3faqA1 TRP 287 HB3 -0.05 -0.03 -0.06 -0.04 3.23 3.04 3faqA1 TRP 287 HD1 -0.14 -0.05 -0.07 -0.04 7.22 6.91 3faqA1 TRP 287 HE1 0.02 -0.03 -0.04 -0.04 10.20 10.11 3faqA1 TRP 287 HE3 -0.02 0.00 -0.14 -0.04 7.59 7.39 3faqA1 TRP 287 HZ2 0.10 -0.02 -0.04 -0.04 7.44 7.45 3faqA1 TRP 287 HZ3 0.09 -0.01 -0.06 -0.04 7.13 7.11 3faqA1 TRP 287 HH2 0.27 0.04 0.00 -0.04 7.19 7.46 3faqA1 ASN 288 H 0.09 -0.00 0.20 -0.55 8.53 8.27 3faqA1 ASN 288 HA 0.08 0.31 0.78 -0.75 4.76 5.18 3faqA1 ASN 288 HB2 0.03 -0.14 0.21 -0.04 2.88 2.94 3faqA1 ASN 288 HB3 0.06 0.12 0.15 -0.04 2.79 3.08 3faqA1 ASN 288 HD21 0.02 0.03 0.04 -0.04 7.03 7.08 3faqA1 ASN 288 HD22 0.04 0.05 0.06 -0.04 7.74 7.85 3faqA1 GLY 289 H 0.03 0.16 0.20 -0.55 8.43 8.27 3faqA1 GLY 289 HA2 0.04 0.17 0.12 -0.51 4.01 3.83 3faqA1 GLY 289 HA3 0.02 0.03 0.32 -0.51 4.01 3.86 3faqA1 GLU 290 H -0.01 0.10 -0.07 -0.55 8.60 8.07 3faqA1 GLU 290 HA -0.01 0.12 0.43 -0.75 4.29 4.07 3faqA1 GLU 290 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 3faqA1 GLU 290 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.94 3faqA1 GLU 290 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 3faqA1 GLU 290 HG3 -0.03 0.01 -0.13 -0.04 2.34 2.15 3faqA1 LYS 291 H -0.09 0.11 -0.41 -0.55 8.42 7.48 3faqA1 LYS 291 HA -0.30 0.07 0.45 -0.75 4.32 3.78 3faqA1 LYS 291 HB2 -0.30 -0.09 0.07 -0.04 1.87 1.51 3faqA1 LYS 291 HB3 -0.35 0.14 0.06 -0.04 1.79 1.60 3faqA1 LYS 291 HG2 -2.48 0.04 -0.06 -0.04 1.46 -1.08 3faqA1 LYS 291 HG3 -1.06 -0.01 -0.01 -0.04 1.46 0.35 3faqA1 LYS 291 HD2 -0.28 0.00 -0.00 -0.04 1.69 1.36 3faqA1 LYS 291 HD3 -0.41 -0.06 0.01 -0.04 1.68 1.18 3faqA1 LYS 291 HE2 -0.18 -0.02 -0.02 -0.04 2.99 2.74 3faqA1 LYS 291 HE3 -1.66 0.03 -0.02 -0.04 2.99 1.30 3faqA1 LEU 292 H -0.04 0.43 -0.11 -0.55 8.37 8.09 3faqA1 LEU 292 HA -0.00 0.03 0.43 -0.75 4.35 4.05 3faqA1 LEU 292 HB2 0.05 -0.03 -0.08 -0.04 1.64 1.54 3faqA1 LEU 292 HB3 0.02 0.08 -0.02 -0.04 1.64 1.68 3faqA1 LEU 292 HG 0.09 0.08 -0.02 -0.04 1.64 1.75 3faqA1 LEU 292 HD13 0.28 -0.02 -0.12 -0.04 0.93 1.02 3faqA1 LEU 292 HD23 0.15 -0.03 -0.27 -0.04 0.89 0.70 3faqA1 TYR 293 H 0.07 0.43 -0.21 -0.55 8.29 8.02 3faqA1 TYR 293 HA 0.07 0.19 0.46 -0.75 4.56 4.52 3faqA1 TYR 293 HB2 -0.02 -0.01 0.13 -0.04 3.06 3.12 3faqA1 TYR 293 HB3 -0.12 0.02 0.23 -0.04 2.98 3.08 3faqA1 TYR 293 HD2 -0.06 0.04 -0.05 -0.04 7.15 7.03 3faqA1 TYR 293 HE2 -0.16 -0.01 -0.07 -0.04 6.85 6.58 3faqA1 GLN 294 H -0.16 0.64 0.08 -0.55 8.47 8.48 3faqA1 GLN 294 HA -0.67 0.03 0.35 -0.75 4.36 3.32 3faqA1 GLN 294 HB2 -1.01 0.01 0.10 -0.04 2.15 1.21 3faqA1 GLN 294 HB3 -1.64 -0.03 0.01 -0.04 2.02 0.33 3faqA1 GLN 294 HG2 -0.06 0.15 0.17 -0.04 2.40 2.61 3faqA1 GLN 294 HG3 -0.24 -0.08 0.00 -0.04 2.39 2.04 3faqA1 GLN 294 HE21 0.05 0.02 -0.03 -0.04 6.97 6.97 3faqA1 GLN 294 HE22 0.03 -0.06 -0.00 -0.04 7.69 7.62 3faqA1 GLU 295 H -0.39 0.55 -0.30 -0.55 8.60 7.92 3faqA1 GLU 295 HA -0.10 0.05 0.49 -0.75 4.29 3.98 3faqA1 GLU 295 HB2 -0.23 0.23 0.15 -0.04 2.09 2.20 3faqA1 GLU 295 HB3 0.07 -0.05 -0.02 -0.04 1.99 1.95 3faqA1 GLU 295 HG2 -0.30 -0.06 0.02 -0.04 2.34 1.97 3faqA1 GLU 295 HG3 -0.79 -0.03 -0.00 -0.04 2.34 1.47 3faqA1 ALA 296 H -0.18 0.60 -0.12 -0.55 8.40 8.15 3faqA1 ALA 296 HA -0.12 0.00 0.53 -0.75 4.34 4.01 3faqA1 ALA 296 HB3 -0.28 0.04 0.15 -0.04 1.41 1.27 3faqA1 ARG 297 H -0.29 0.68 -0.07 -0.55 8.46 8.23 3faqA1 ARG 297 HA -0.07 -0.04 0.41 -0.75 4.34 3.89 3faqA1 ARG 297 HB2 -1.34 0.01 0.05 -0.04 1.90 0.59 3faqA1 ARG 297 HB3 -0.73 0.10 0.10 -0.04 1.80 1.24 3faqA1 ARG 297 HG2 -0.43 0.00 -0.25 -0.04 1.67 0.94 3faqA1 ARG 297 HG3 -0.94 -0.07 0.00 -0.04 1.67 0.62 3faqA1 ARG 297 HD2 -1.40 -0.00 -0.06 -0.04 3.22 1.72 3faqA1 ARG 297 HD3 -0.73 -0.01 -0.08 -0.04 3.22 2.35 3faqA1 LYS 298 H -0.13 0.38 -0.36 -0.55 8.42 7.76 3faqA1 LYS 298 HA 0.04 0.04 0.55 -0.75 4.32 4.20 3faqA1 LYS 298 HB2 -0.01 0.05 0.15 -0.04 1.87 2.02 3faqA1 LYS 298 HB3 0.11 0.09 0.16 -0.04 1.79 2.10 3faqA1 LYS 298 HG2 0.12 -0.06 -0.10 -0.04 1.46 1.39 3faqA1 LYS 298 HG3 0.03 -0.05 0.10 -0.04 1.46 1.49 3faqA1 LYS 298 HD2 0.07 0.07 0.11 -0.04 1.69 1.90 3faqA1 LYS 298 HD3 0.18 -0.05 0.03 -0.04 1.68 1.80 3faqA1 LYS 298 HE2 -0.57 -0.13 0.05 -0.04 2.99 2.30 3faqA1 LYS 298 HE3 -0.61 -0.06 0.02 -0.04 2.99 2.31 3faqA1 ILE 299 H 0.09 0.35 -0.39 -0.55 8.25 7.75 3faqA1 ILE 299 HA 0.35 0.05 0.55 -0.75 4.18 4.38 3faqA1 ILE 299 HB -0.03 0.20 0.25 -0.04 1.89 2.27 3faqA1 ILE 299 HG12 0.03 -0.09 0.02 -0.04 1.49 1.40 3faqA1 ILE 299 HG13 0.20 0.15 0.06 -0.04 1.21 1.58 3faqA1 ILE 299 HG23 -0.00 -0.03 -0.14 -0.04 0.93 0.71 3faqA1 ILE 299 HD13 -0.75 -0.02 -0.02 -0.04 0.88 0.05 3faqA1 LEU 300 H 0.07 0.58 -0.01 -0.55 8.37 8.46 3faqA1 LEU 300 HA -0.05 -0.00 0.37 -0.75 4.35 3.92 3faqA1 LEU 300 HB2 0.10 0.13 0.09 -0.04 1.64 1.92 3faqA1 LEU 300 HB3 0.22 0.10 0.02 -0.04 1.64 1.94 3faqA1 LEU 300 HG 0.08 -0.12 -0.00 -0.04 1.64 1.55 3faqA1 LEU 300 HD13 -0.19 -0.01 0.01 -0.04 0.93 0.69 3faqA1 LEU 300 HD23 -0.05 0.01 0.00 -0.04 0.89 0.81 3faqA1 GLY 301 H 0.14 0.40 -0.49 -0.55 8.43 7.94 3faqA1 GLY 301 HA2 0.15 -0.09 0.33 -0.51 4.01 3.89 3faqA1 GLY 301 HA3 0.14 0.18 0.19 -0.51 4.01 4.01 3faqA1 ALA 302 H 0.20 0.39 -0.31 -0.55 8.40 8.13 3faqA1 ALA 302 HA -0.01 -0.02 0.41 -0.75 4.34 3.96 3faqA1 ALA 302 HB3 0.09 0.07 0.13 -0.04 1.41 1.66 3faqA1 PHE 303 H -0.01 0.44 -0.34 -0.55 8.34 7.88 3faqA1 PHE 303 HA -0.58 0.01 0.35 -0.75 4.62 3.64 3faqA1 PHE 303 HB2 -0.84 0.06 0.08 -0.04 3.15 2.42 3faqA1 PHE 303 HB3 -0.23 0.27 0.22 -0.04 3.06 3.28 3faqA1 PHE 303 HD2 -0.63 0.04 -0.04 -0.04 7.28 6.61 3faqA1 PHE 303 HE2 0.03 -0.03 -0.13 -0.04 7.38 7.21 3faqA1 PHE 303 HZ -0.19 -0.06 -0.11 -0.04 7.32 6.91 3faqA1 ILE 304 H 0.18 0.62 -0.00 -0.55 8.25 8.50 3faqA1 ILE 304 HA 0.35 -0.05 0.30 -0.75 4.18 4.03 3faqA1 ILE 304 HB 0.16 0.12 0.03 -0.04 1.89 2.16 3faqA1 ILE 304 HG12 0.22 0.43 0.13 -0.04 1.49 2.22 3faqA1 ILE 304 HG13 0.10 -0.15 0.01 -0.04 1.21 1.14 3faqA1 ILE 304 HG23 0.07 -0.03 -0.05 -0.04 0.93 0.88 3faqA1 ILE 304 HD13 0.36 -0.03 -0.01 -0.04 0.88 1.17 3faqA1 GLN 305 H 0.02 0.53 -0.38 -0.55 8.47 8.09 3faqA1 GLN 305 HA 0.35 -0.01 0.47 -0.75 4.36 4.42 3faqA1 GLN 305 HB2 -0.35 0.13 0.13 -0.04 2.15 2.02 3faqA1 GLN 305 HB3 -0.47 -0.09 0.08 -0.04 2.02 1.49 3faqA1 GLN 305 HG2 0.32 -0.10 0.09 -0.04 2.40 2.68 3faqA1 GLN 305 HG3 0.10 0.25 0.11 -0.04 2.39 2.80 3faqA1 GLN 305 HE21 0.38 -0.07 -0.07 -0.04 6.97 7.18 3faqA1 GLN 305 HE22 0.46 0.10 0.09 -0.04 7.69 8.29 3faqA1 ILE 306 H -0.26 0.60 -0.05 -0.55 8.25 7.99 3faqA1 ILE 306 HA -0.07 0.03 0.48 -0.75 4.18 3.87 3faqA1 ILE 306 HB -0.27 0.03 0.12 -0.04 1.89 1.73 3faqA1 ILE 306 HG12 -1.39 -0.13 -0.02 -0.04 1.49 -0.09 3faqA1 ILE 306 HG13 -0.75 0.61 0.11 -0.04 1.21 1.14 3faqA1 ILE 306 HG23 -0.17 0.00 -0.10 -0.04 0.93 0.63 3faqA1 ILE 306 HD13 -1.23 -0.00 -0.16 -0.04 0.88 -0.56 3faqA1 ILE 307 H -0.30 0.55 -0.03 -0.55 8.25 7.92 3faqA1 ILE 307 HA -0.20 0.04 0.38 -0.75 4.18 3.66 3faqA1 ILE 307 HB -0.69 0.08 0.01 -0.04 1.89 1.25 3faqA1 ILE 307 HG12 -0.94 0.28 0.01 -0.04 1.49 0.80 3faqA1 ILE 307 HG13 -1.26 -0.04 -0.11 -0.04 1.21 -0.24 3faqA1 ILE 307 HG23 -0.55 -0.03 -0.05 -0.04 0.93 0.26 3faqA1 ILE 307 HD13 -0.23 -0.03 -0.19 -0.04 0.88 0.39 3faqA1 THR 308 H 0.22 0.46 -0.22 -0.55 8.28 8.19 3faqA1 THR 308 HA 0.38 -0.04 0.44 -0.75 4.39 4.41 3faqA1 THR 308 HB 0.51 0.11 0.21 -0.04 4.32 5.12 3faqA1 THR 308 HG23 0.19 -0.01 -0.09 -0.04 1.22 1.27 3faqA1 PHE 309 H 0.51 0.64 -0.03 -0.55 8.34 8.91 3faqA1 PHE 309 HA 0.12 0.04 0.64 -0.75 4.62 4.66 3faqA1 PHE 309 HB2 0.40 0.20 0.18 -0.04 3.15 3.90 3faqA1 PHE 309 HB3 0.32 -0.00 -0.00 -0.04 3.06 3.33 3faqA1 PHE 309 HD2 0.34 0.02 0.04 -0.04 7.28 7.64 3faqA1 PHE 309 HE2 0.29 0.01 -0.01 -0.04 7.38 7.63 3faqA1 PHE 309 HZ 0.25 0.23 0.11 -0.04 7.32 7.86 3faqA1 ARG 310 H 0.17 0.59 -0.05 -0.55 8.46 8.61 3faqA1 ARG 310 HA 0.14 0.15 0.79 -0.75 4.34 4.66 3faqA1 ARG 310 HB2 0.14 -0.06 0.10 -0.04 1.90 2.04 3faqA1 ARG 310 HB3 0.04 0.09 0.14 -0.04 1.80 2.02 3faqA1 ARG 310 HG2 0.05 -0.02 -0.22 -0.04 1.67 1.44 3faqA1 ARG 310 HG3 0.10 -0.03 0.04 -0.04 1.67 1.74 3faqA1 ARG 310 HD2 0.06 -0.03 -0.01 -0.04 3.22 3.20 3faqA1 ARG 310 HD3 0.06 0.02 -0.00 -0.04 3.22 3.26 3faqA1 ASP 311 H -0.07 0.32 0.08 -0.55 8.40 8.17 3faqA1 ASP 311 HA -0.09 0.22 0.94 -0.75 4.63 4.95 3faqA1 ASP 311 HB2 -0.36 0.05 0.13 -0.04 2.71 2.49 3faqA1 ASP 311 HB3 -0.16 -0.11 0.04 -0.04 2.70 2.43 3faqA1 TYR 312 H -0.17 0.55 0.19 -0.55 8.29 8.30 3faqA1 TYR 312 HA -0.46 0.07 0.60 -0.75 4.56 4.01 3faqA1 TYR 312 HB2 -0.45 -0.07 0.04 -0.04 3.06 2.53 3faqA1 TYR 312 HB3 -0.07 0.14 0.33 -0.04 2.98 3.34 3faqA1 TYR 312 HD2 0.00 0.01 -0.02 -0.04 7.15 7.11 3faqA1 TYR 312 HE2 -0.09 0.11 -0.01 -0.04 6.85 6.82 3faqA1 LEU 313 H -0.06 0.80 0.20 -0.55 8.37 8.76 3faqA1 LEU 313 HA -0.36 -0.08 0.36 -0.75 4.35 3.52 3faqA1 LEU 313 HB2 -0.25 0.20 0.14 -0.04 1.64 1.69 3faqA1 LEU 313 HB3 -0.29 -0.08 0.00 -0.04 1.64 1.23 3faqA1 LEU 313 HG -0.44 0.22 -0.00 -0.04 1.64 1.38 3faqA1 LEU 313 HD13 -1.29 -0.00 -0.04 -0.04 0.93 -0.44 3faqA1 LEU 313 HD23 -0.71 -0.04 -0.03 -0.04 0.89 0.07 3faqA1 PRO 314 HA -0.05 -0.00 0.41 -0.51 4.44 4.29 3faqA1 PRO 314 HB2 -0.05 0.08 -0.09 -0.04 2.28 2.17 3faqA1 PRO 314 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 3faqA1 PRO 314 HG2 0.00 0.36 -0.04 -0.04 2.03 2.31 3faqA1 PRO 314 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 3faqA1 PRO 314 HD2 -0.10 0.04 -0.89 -0.04 3.68 2.69 3faqA1 PRO 314 HD3 -0.07 0.18 -0.21 -0.04 3.65 3.51 3faqA1 ILE 315 H -0.15 0.52 -0.54 -0.55 8.25 7.53 3faqA1 ILE 315 HA -0.09 0.26 1.00 -0.75 4.18 4.59 3faqA1 ILE 315 HB -0.18 -0.02 0.16 -0.04 1.89 1.80 3faqA1 ILE 315 HG12 -0.14 0.27 0.18 -0.04 1.49 1.76 3faqA1 ILE 315 HG13 0.05 -0.05 -0.09 -0.04 1.21 1.08 3faqA1 ILE 315 HG23 -0.09 -0.01 -0.07 -0.04 0.93 0.72 3faqA1 ILE 315 HD13 -0.03 -0.06 0.02 -0.04 0.88 0.78 3faqA1 VAL 316 H -0.16 0.39 -0.04 -0.55 8.24 7.89 3faqA1 VAL 316 HA 0.04 0.15 0.72 -0.75 4.13 4.28 3faqA1 VAL 316 HB -0.23 0.00 0.15 -0.04 2.12 2.00 3faqA1 VAL 316 HG13 -0.25 -0.01 -0.20 -0.04 0.97 0.46 3faqA1 VAL 316 HG23 -0.39 0.05 -0.10 -0.04 0.95 0.47 3faqA1 LEU 317 H -0.11 0.49 0.16 -0.55 8.37 8.37 3faqA1 LEU 317 HA -0.04 0.02 0.39 -0.75 4.35 3.97 3faqA1 LEU 317 HB2 -0.03 0.19 0.06 -0.04 1.64 1.82 3faqA1 LEU 317 HB3 0.06 -0.13 -0.18 -0.04 1.64 1.36 3faqA1 LEU 317 HG 0.05 -0.00 -0.05 -0.04 1.64 1.60 3faqA1 LEU 317 HD13 -0.11 -0.00 -0.08 -0.04 0.93 0.70 3faqA1 LEU 317 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.81 3faqA1 GLY 318 H -0.05 0.20 -0.37 -0.55 8.43 7.67 3faqA1 GLY 318 HA2 -0.03 0.34 0.24 -0.51 4.01 4.05 3faqA1 GLY 318 HA3 -0.02 0.02 -0.17 -0.51 4.01 3.32 3faqA1 SER 319 H -0.00 0.51 0.18 -0.55 8.46 8.60 3faqA1 SER 319 HA -0.00 0.05 0.37 -0.75 4.49 4.15 3faqA1 SER 319 HB2 -0.01 -0.04 0.14 -0.04 3.95 4.00 3faqA1 SER 319 HB3 -0.01 0.07 0.18 -0.04 3.93 4.13 3faqA1 GLU 320 H 0.05 0.58 -0.43 -0.55 8.60 8.25 3faqA1 GLU 320 HA 0.04 0.09 0.56 -0.75 4.29 4.23 3faqA1 GLU 320 HB2 0.17 0.15 0.03 -0.04 2.09 2.39 3faqA1 GLU 320 HB3 0.46 -0.05 0.01 -0.04 1.99 2.37 3faqA1 GLU 320 HG2 0.09 -0.07 -0.03 -0.04 2.34 2.29 3faqA1 GLU 320 HG3 0.16 0.00 -0.01 -0.04 2.34 2.45 3faqA1 MET 321 H 0.05 0.60 -0.47 -0.55 8.47 8.11 3faqA1 MET 321 HA 0.11 -0.03 0.27 -0.75 4.52 4.12 3faqA1 MET 321 HB2 0.01 0.03 0.04 -0.04 2.15 2.20 3faqA1 MET 321 HB3 0.02 0.02 0.03 -0.04 2.03 2.06 3faqA1 MET 321 HG2 0.02 0.02 -0.05 -0.04 2.63 2.58 3faqA1 MET 321 HG3 0.06 0.07 -0.24 -0.04 2.56 2.41 3faqA1 MET 321 HE3 0.06 0.05 -0.01 -0.04 2.10 2.16 3faqA1 GLN 322 H 0.00 0.18 -0.26 -0.55 8.47 7.85 3faqA1 GLN 322 HA 0.03 0.31 0.49 -0.75 4.36 4.44 3faqA1 GLN 322 HB2 -0.03 -0.00 -0.05 -0.04 2.15 2.02 3faqA1 GLN 322 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 3faqA1 GLN 322 HG2 0.01 0.01 -0.04 -0.04 2.40 2.35 3faqA1 GLN 322 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 3faqA1 GLN 322 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.85 3faqA1 GLN 322 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.67 3faqA1 LYS 323 H -0.11 0.39 -0.37 -0.55 8.42 7.77 3faqA1 LYS 323 HA -0.29 0.09 0.58 -0.75 4.32 3.95 3faqA1 LYS 323 HB2 -0.31 -0.04 0.06 -0.04 1.87 1.54 3faqA1 LYS 323 HB3 -0.91 0.06 0.03 -0.04 1.79 0.94 3faqA1 LYS 323 HG2 -1.04 0.02 -0.04 -0.04 1.46 0.36 3faqA1 LYS 323 HG3 -0.42 -0.02 0.05 -0.04 1.46 1.03 3faqA1 LYS 323 HD2 -0.28 -0.04 0.00 -0.04 1.69 1.33 3faqA1 LYS 323 HD3 -0.25 -0.02 0.00 -0.04 1.68 1.37 3faqA1 LYS 323 HE2 -0.10 -0.04 -0.01 -0.04 2.99 2.80 3faqA1 LYS 323 HE3 -0.49 0.01 -0.04 -0.04 2.99 2.43 3faqA1 TRP 324 H 0.00 0.19 -0.12 -0.55 7.97 7.49 3faqA1 TRP 324 HA 0.01 0.19 0.84 -0.75 4.62 4.91 3faqA1 TRP 324 HB2 0.04 0.01 0.00 -0.04 3.23 3.24 3faqA1 TRP 324 HB3 0.05 -0.05 -0.18 -0.04 3.23 3.01 3faqA1 TRP 324 HD1 0.01 0.06 -0.13 -0.04 7.22 7.12 3faqA1 TRP 324 HE1 0.01 -0.06 -0.13 -0.04 10.20 9.99 3faqA1 TRP 324 HE3 -0.01 0.02 -0.01 -0.04 7.59 7.56 3faqA1 TRP 324 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.39 3faqA1 TRP 324 HZ3 -0.06 0.00 -0.01 -0.04 7.13 7.03 3faqA1 TRP 324 HH2 -0.02 0.12 0.01 -0.04 7.19 7.25 3faqA1 ILE 325 H 0.19 0.40 0.03 -0.55 8.25 8.32 3faqA1 ILE 325 HA 0.18 0.21 0.99 -0.75 4.18 4.80 3faqA1 ILE 325 HB 0.15 0.06 0.21 -0.04 1.89 2.27 3faqA1 ILE 325 HG12 0.24 0.10 -0.16 -0.04 1.49 1.63 3faqA1 ILE 325 HG13 0.24 -0.14 -0.12 -0.04 1.21 1.14 3faqA1 ILE 325 HG23 0.28 -0.00 -0.05 -0.04 0.93 1.12 3faqA1 ILE 325 HD13 0.03 -0.03 -0.06 -0.04 0.88 0.78 3faqA1 PRO 326 HA 0.05 0.08 0.43 -0.51 4.44 4.49 3faqA1 PRO 326 HB2 0.04 -0.01 -0.02 -0.04 2.28 2.24 3faqA1 PRO 326 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 3faqA1 PRO 326 HG2 0.02 -0.00 -0.06 -0.04 2.03 1.94 3faqA1 PRO 326 HG3 -0.01 0.08 -0.12 -0.04 2.03 1.93 3faqA1 PRO 326 HD2 0.10 0.54 -0.52 -0.04 3.68 3.76 3faqA1 PRO 326 HD3 0.04 0.06 -1.04 -0.04 3.65 2.67 3faqA1 PRO 327 HA 0.13 0.03 0.47 -0.51 4.44 4.57 3faqA1 PRO 327 HB2 0.05 0.01 -0.02 -0.04 2.28 2.28 3faqA1 PRO 327 HB3 0.08 0.00 0.08 -0.04 2.02 2.14 3faqA1 PRO 327 HG2 0.03 -0.01 0.06 -0.04 2.03 2.08 3faqA1 PRO 327 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 3faqA1 PRO 327 HD2 0.03 0.07 0.15 -0.04 3.68 3.89 3faqA1 PRO 327 HD3 0.03 0.13 0.20 -0.04 3.65 3.97 3faqA1 TYR 328 H 0.24 0.07 0.13 -0.55 8.29 8.18 3faqA1 TYR 328 HA -0.01 0.07 0.41 -0.75 4.56 4.28 3faqA1 TYR 328 HB2 0.06 0.06 0.08 -0.04 3.06 3.23 3faqA1 TYR 328 HB3 0.06 -0.02 0.11 -0.04 2.98 3.09 3faqA1 TYR 328 HD2 -0.10 0.06 -0.13 -0.04 7.15 6.94 3faqA1 TYR 328 HE2 -0.08 0.15 -0.38 -0.04 6.85 6.50 3faqA1 GLN 329 H -0.34 0.16 0.16 -0.55 8.47 7.91 3faqA1 GLN 329 HA -0.19 0.20 0.93 -0.75 4.36 4.55 3faqA1 GLN 329 HB2 -0.15 0.02 0.02 -0.04 2.15 2.00 3faqA1 GLN 329 HB3 -0.11 -0.05 0.14 -0.04 2.02 1.95 3faqA1 GLN 329 HG2 -0.05 0.04 -0.34 -0.04 2.40 2.00 3faqA1 GLN 329 HG3 -0.06 0.17 -0.06 -0.04 2.39 2.40 3faqA1 GLN 329 HE21 -0.04 -0.05 -0.02 -0.04 6.97 6.81 3faqA1 GLN 329 HE22 -0.07 0.01 -0.02 -0.04 7.69 7.57 3faqA1 GLY 330 H -1.47 0.01 -0.05 -0.55 8.43 6.38 3faqA1 GLY 330 HA2 -0.40 -0.01 0.27 -0.51 4.01 3.37 3faqA1 GLY 330 HA3 -0.22 0.26 0.92 -0.51 4.01 4.46 3faqA1 TYR 331 H 0.13 0.10 0.11 -0.55 8.29 8.08 3faqA1 TYR 331 HA 0.04 0.25 0.46 -0.75 4.56 4.56 3faqA1 TYR 331 HB2 0.06 0.06 0.07 -0.04 3.06 3.21 3faqA1 TYR 331 HB3 -0.01 -0.06 0.15 -0.04 2.98 3.02 3faqA1 TYR 331 HD2 0.01 0.09 -0.22 -0.04 7.15 6.99 3faqA1 TYR 331 HE2 0.02 0.09 -0.21 -0.04 6.85 6.71 3faqA1 ASN 332 H -0.10 0.78 0.33 -0.55 8.53 8.99 3faqA1 ASN 332 HA -0.29 0.08 0.85 -0.75 4.76 4.65 3faqA1 ASN 332 HB2 -0.11 0.11 0.02 -0.04 2.88 2.86 3faqA1 ASN 332 HB3 -0.10 0.00 0.06 -0.04 2.79 2.72 3faqA1 ASN 332 HD21 -0.06 -0.02 -0.05 -0.04 7.03 6.85 3faqA1 ASN 332 HD22 -0.07 0.07 -0.05 -0.04 7.74 7.65 3faqA1 ASN 333 H -0.41 0.19 0.10 -0.55 8.53 7.85 3faqA1 ASN 333 HA -0.36 0.22 0.56 -0.75 4.76 4.43 3faqA1 ASN 333 HB2 -0.05 -0.06 0.10 -0.04 2.88 2.84 3faqA1 ASN 333 HB3 -0.29 0.05 0.05 -0.04 2.79 2.56 3faqA1 ASN 333 HD21 -0.05 -0.00 -0.02 -0.04 7.03 6.92 3faqA1 ASN 333 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 3faqA1 SER 334 H -0.13 0.04 -0.27 -0.55 8.46 7.55 3faqA1 SER 334 HA -0.02 0.14 0.57 -0.75 4.49 4.43 3faqA1 SER 334 HB2 -0.05 0.00 -0.02 -0.04 3.95 3.84 3faqA1 SER 334 HB3 -0.02 0.02 0.10 -0.04 3.93 3.98 3faqA1 VAL 335 H -0.05 0.28 -0.59 -0.55 8.24 7.33 3faqA1 VAL 335 HA 0.02 0.08 0.73 -0.75 4.13 4.21 3faqA1 VAL 335 HB 0.02 0.17 -0.03 -0.04 2.12 2.24 3faqA1 VAL 335 HG13 0.06 -0.00 -0.22 -0.04 0.97 0.76 3faqA1 VAL 335 HG23 -0.02 -0.04 -0.13 -0.04 0.95 0.72 3faqA1 ASP 336 H 0.07 0.14 0.10 -0.55 8.40 8.15 3faqA1 ASP 336 HA 0.10 0.10 0.51 -0.75 4.63 4.59 3faqA1 ASP 336 HB2 0.10 0.03 0.08 -0.04 2.71 2.87 3faqA1 ASP 336 HB3 0.13 0.00 0.18 -0.04 2.70 2.97 3faqA1 PRO 337 HA 0.08 0.20 0.28 -0.51 4.44 4.50 3faqA1 PRO 337 HB2 0.04 -0.06 -0.04 -0.04 2.28 2.18 3faqA1 PRO 337 HB3 0.31 0.08 -0.04 -0.04 2.02 2.33 3faqA1 PRO 337 HG2 0.07 -0.10 -0.20 -0.04 2.03 1.75 3faqA1 PRO 337 HG3 0.34 0.09 -0.01 -0.04 2.03 2.42 3faqA1 PRO 337 HD2 0.12 -0.06 0.24 -0.04 3.68 3.94 3faqA1 PRO 337 HD3 0.17 0.62 0.38 -0.04 3.65 4.77 3faqA1 ARG 338 H 0.04 -0.01 -0.38 -0.55 8.46 7.57 3faqA1 ARG 338 HA -0.12 0.07 0.45 -0.75 4.34 3.98 3faqA1 ARG 338 HB2 0.05 -0.05 -0.05 -0.04 1.90 1.80 3faqA1 ARG 338 HB3 -0.02 0.09 -0.04 -0.04 1.80 1.79 3faqA1 ARG 338 HG2 -0.02 0.03 0.08 -0.04 1.67 1.71 3faqA1 ARG 338 HG3 0.02 -0.07 0.02 -0.04 1.67 1.61 3faqA1 ARG 338 HD2 0.03 0.14 -0.08 -0.04 3.22 3.27 3faqA1 ARG 338 HD3 0.04 -0.03 0.00 -0.04 3.22 3.20 3faqA1 ILE 339 H -0.12 0.17 0.19 -0.55 8.25 7.94 3faqA1 ILE 339 HA -0.31 0.07 0.55 -0.75 4.18 3.74 3faqA1 ILE 339 HB -0.08 -0.00 0.14 -0.04 1.89 1.90 3faqA1 ILE 339 HG12 -0.15 0.01 0.15 -0.04 1.49 1.45 3faqA1 ILE 339 HG13 -0.06 0.13 -0.09 -0.04 1.21 1.15 3faqA1 ILE 339 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.75 3faqA1 ILE 339 HD13 -0.49 0.01 -0.03 -0.04 0.88 0.33 3faqA1 SER 340 H -0.52 0.11 0.18 -0.55 8.46 7.68 3faqA1 SER 340 HA -0.44 0.12 0.51 -0.75 4.49 3.92 3faqA1 SER 340 HB2 -1.58 -0.10 0.07 -0.04 3.95 2.30 3faqA1 SER 340 HB3 -2.36 0.18 0.07 -0.04 3.93 1.77 3faqA1 ASN 341 H -0.22 0.54 0.25 -0.55 8.53 8.55 3faqA1 ASN 341 HA -0.02 0.12 0.41 -0.75 4.76 4.52 3faqA1 ASN 341 HB2 0.04 0.21 0.12 -0.04 2.88 3.21 3faqA1 ASN 341 HB3 0.07 -0.06 0.07 -0.04 2.79 2.83 3faqA1 ASN 341 HD21 0.67 0.02 -0.00 -0.04 7.03 7.68 3faqA1 ASN 341 HD22 0.19 -0.11 -0.00 -0.04 7.74 7.77 3faqA1 VAL 342 H -0.29 0.07 -0.11 -0.55 8.24 7.36 3faqA1 VAL 342 HA 0.00 0.15 0.40 -0.75 4.13 3.93 3faqA1 VAL 342 HB -0.49 0.07 0.04 -0.04 2.12 1.70 3faqA1 VAL 342 HG13 -0.79 0.00 -0.06 -0.04 0.97 0.09 3faqA1 VAL 342 HG23 -0.99 -0.00 -0.07 -0.04 0.95 -0.15 3faqA1 PHE 343 H -0.28 0.15 -0.40 -0.55 8.34 7.25 3faqA1 PHE 343 HA -0.22 0.04 0.30 -0.75 4.62 3.99 3faqA1 PHE 343 HB2 -0.44 -0.04 0.09 -0.04 3.15 2.72 3faqA1 PHE 343 HB3 -0.28 0.22 0.04 -0.04 3.06 2.99 3faqA1 PHE 343 HD2 -0.15 0.05 -0.12 -0.04 7.28 7.02 3faqA1 PHE 343 HE2 -0.18 0.05 -0.07 -0.04 7.38 7.14 3faqA1 PHE 343 HZ -0.67 0.02 -0.09 -0.04 7.32 6.53 3faqA1 THR 344 H -0.08 0.36 -0.40 -0.55 8.28 7.61 3faqA1 THR 344 HA -0.20 0.04 0.20 -0.75 4.39 3.67 3faqA1 THR 344 HB -0.34 -0.03 0.03 -0.04 4.32 3.93 3faqA1 THR 344 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.11 3faqA1 PHE 345 H -0.07 0.43 -0.71 -0.55 8.34 7.43 3faqA1 PHE 345 HA -0.05 0.18 0.88 -0.75 4.62 4.86 3faqA1 PHE 345 HB2 -0.10 0.10 0.04 -0.04 3.15 3.15 3faqA1 PHE 345 HB3 0.07 -0.13 -0.03 -0.04 3.06 2.93 3faqA1 PHE 345 HD2 -0.15 0.00 -0.03 -0.04 7.28 7.07 3faqA1 PHE 345 HE2 -0.29 0.03 -0.10 -0.04 7.38 6.98 3faqA1 PHE 345 HZ -0.24 0.16 -0.25 -0.04 7.32 6.95 3faqA1 ALA 346 H -0.08 0.41 0.09 -0.55 8.40 8.28 3faqA1 ALA 346 HA 0.07 0.05 0.44 -0.75 4.34 4.14 3faqA1 ALA 346 HB3 -0.14 0.01 0.03 -0.04 1.41 1.26 3faqA1 PHE 347 H -0.21 0.69 -0.01 -0.55 8.34 8.26 3faqA1 PHE 347 HA 0.11 0.09 0.43 -0.75 4.62 4.50 3faqA1 PHE 347 HB2 -1.03 0.09 0.01 -0.04 3.15 2.17 3faqA1 PHE 347 HB3 -0.37 0.03 -0.12 -0.04 3.06 2.56 3faqA1 PHE 347 HD2 0.04 -0.00 0.03 -0.04 7.28 7.30 3faqA1 PHE 347 HE2 0.35 -0.01 -0.08 -0.04 7.38 7.59 3faqA1 PHE 347 HZ 0.20 -0.02 0.02 -0.04 7.32 7.48 3faqA1 ARG 348 H 0.07 0.21 -0.91 -0.55 8.46 7.28 3faqA1 ARG 348 HA -0.44 0.05 0.28 -0.75 4.34 3.48 3faqA1 ARG 348 HB2 0.32 0.34 0.02 -0.04 1.90 2.54 3faqA1 ARG 348 HB3 0.10 -0.10 0.04 -0.04 1.80 1.80 3faqA1 ARG 348 HG2 -0.37 -0.06 -0.02 -0.04 1.67 1.18 3faqA1 ARG 348 HG3 -0.22 0.16 -0.07 -0.04 1.67 1.50 3faqA1 ARG 348 HD2 -0.19 -0.06 0.08 -0.04 3.22 3.01 3faqA1 ARG 348 HD3 -0.19 -0.09 0.02 -0.04 3.22 2.93 3faqA1 PHE 349 H 0.30 0.34 -0.76 -0.55 8.34 7.67 3faqA1 PHE 349 HA 0.02 0.02 0.28 -0.75 4.62 4.19 3faqA1 PHE 349 HB2 0.01 0.02 0.06 -0.04 3.15 3.20 3faqA1 PHE 349 HB3 0.02 0.13 0.07 -0.04 3.06 3.25 3faqA1 PHE 349 HD2 0.13 0.09 -0.09 -0.04 7.28 7.37 3faqA1 PHE 349 HE2 0.26 -0.01 -0.07 -0.04 7.38 7.52 3faqA1 PHE 349 HZ 0.23 -0.02 -0.07 -0.04 7.32 7.42 3faqA1 GLY 350 H -0.81 0.36 -0.55 -0.55 8.43 6.89 3faqA1 GLY 350 HA2 -0.46 0.09 0.33 -0.51 4.01 3.45 3faqA1 GLY 350 HA3 -0.55 0.06 0.21 -0.51 4.01 3.22 3faqA1 HIS 351 H -0.05 0.75 -0.31 -0.55 8.41 8.27 3faqA1 HIS 351 HA 0.04 0.00 0.37 -0.75 4.63 4.30 3faqA1 HIS 351 HB2 0.40 0.13 0.03 -0.04 3.26 3.77 3faqA1 HIS 351 HB3 0.22 -0.10 -0.02 -0.04 3.20 3.25 3faqA1 HIS 351 HD2 -0.05 -0.02 -0.12 -0.04 6.97 6.74 3faqA1 HIS 351 HE1 -0.15 -0.00 -0.02 -0.04 7.75 7.54 3faqA1 MET 352 H 0.18 0.46 -0.32 -0.55 8.47 8.23 3faqA1 MET 352 HA 0.19 0.19 0.60 -0.75 4.52 4.75 3faqA1 MET 352 HB2 0.13 0.06 0.06 -0.04 2.15 2.35 3faqA1 MET 352 HB3 0.09 0.07 0.19 -0.04 2.03 2.35 3faqA1 MET 352 HG2 0.19 -0.16 -0.17 -0.04 2.63 2.45 3faqA1 MET 352 HG3 0.07 0.08 0.04 -0.04 2.56 2.71 3faqA1 MET 352 HE3 -0.68 -0.03 -0.14 -0.04 2.10 1.21 3faqA1 GLU 353 H 0.12 0.34 -0.67 -0.55 8.60 7.84 3faqA1 GLU 353 HA 0.15 0.38 0.82 -0.75 4.29 4.88 3faqA1 GLU 353 HB2 0.04 0.08 0.17 -0.04 2.09 2.34 3faqA1 GLU 353 HB3 0.09 -0.15 0.07 -0.04 1.99 1.96 3faqA1 GLU 353 HG2 0.32 -0.01 0.11 -0.04 2.34 2.71 3faqA1 GLU 353 HG3 0.26 0.05 -0.03 -0.04 2.34 2.58 3faqA1 VAL 354 H 0.13 0.22 -0.12 -0.55 8.24 7.92 3faqA1 VAL 354 HA 0.09 0.08 0.58 -0.75 4.13 4.13 3faqA1 VAL 354 HB 0.12 0.00 0.14 -0.04 2.12 2.34 3faqA1 VAL 354 HG13 0.11 0.02 -0.13 -0.04 0.97 0.92 3faqA1 VAL 354 HG23 0.08 0.01 0.01 -0.04 0.95 1.01 3faqA1 PRO 355 HA 0.11 0.06 0.49 -0.51 4.44 4.59 3faqA1 PRO 355 HB2 0.07 -0.09 0.09 -0.04 2.28 2.32 3faqA1 PRO 355 HB3 0.09 0.10 0.06 -0.04 2.02 2.22 3faqA1 PRO 355 HG2 0.06 0.07 0.07 -0.04 2.03 2.19 3faqA1 PRO 355 HG3 0.07 0.11 0.15 -0.04 2.03 2.31 3faqA1 PRO 355 HD2 0.07 0.02 0.24 -0.04 3.68 3.97 3faqA1 PRO 355 HD3 0.09 0.22 0.38 -0.04 3.65 4.30 3faqA1 SER 356 H 0.10 0.13 0.17 -0.55 8.46 8.31 3faqA1 SER 356 HA 0.09 0.06 0.47 -0.75 4.49 4.35 3faqA1 SER 356 HB2 0.07 -0.08 0.14 -0.04 3.95 4.04 3faqA1 SER 356 HB3 0.10 0.02 0.16 -0.04 3.93 4.17 3faqA1 THR 357 H 0.05 0.14 -0.10 -0.55 8.28 7.82 3faqA1 THR 357 HA -0.00 0.15 1.01 -0.75 4.39 4.80 3faqA1 THR 357 HB 0.01 0.10 -0.07 -0.04 4.32 4.31 3faqA1 THR 357 HG23 0.03 -0.03 -0.27 -0.04 1.22 0.92 3faqA1 VAL 358 H -0.02 0.58 0.26 -0.55 8.24 8.51 3faqA1 VAL 358 HA 0.00 0.15 0.84 -0.75 4.13 4.37 3faqA1 VAL 358 HB -0.06 0.01 0.04 -0.04 2.12 2.07 3faqA1 VAL 358 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 3faqA1 VAL 358 HG23 -0.03 -0.01 -0.24 -0.04 0.95 0.63 3faqA1 SER 359 H 0.00 0.17 0.11 -0.55 8.46 8.19 3faqA1 SER 359 HA 0.00 0.34 1.01 -0.75 4.49 5.09 3faqA1 SER 359 HB2 0.02 -0.06 -0.08 -0.04 3.95 3.79 3faqA1 SER 359 HB3 0.02 0.01 -0.07 -0.04 3.93 3.85 3faqA1 ARG 360 H 0.03 0.26 0.14 -0.55 8.46 8.34 3faqA1 ARG 360 HA -0.12 0.29 0.86 -0.75 4.34 4.62 3faqA1 ARG 360 HB2 0.10 0.03 0.17 -0.04 1.90 2.16 3faqA1 ARG 360 HB3 -0.22 -0.03 -0.01 -0.04 1.80 1.50 3faqA1 ARG 360 HG2 -0.27 -0.00 -0.11 -0.04 1.67 1.24 3faqA1 ARG 360 HG3 -0.14 0.04 -0.32 -0.04 1.67 1.21 3faqA1 ARG 360 HD2 -0.08 -0.07 -0.18 -0.04 3.22 2.85 3faqA1 ARG 360 HD3 0.01 0.29 0.05 -0.04 3.22 3.53 3faqA1 LEU 361 H -0.19 0.50 0.28 -0.55 8.37 8.42 3faqA1 LEU 361 HA 0.04 0.22 0.92 -0.75 4.35 4.78 3faqA1 LEU 361 HB2 -0.30 -0.04 -0.08 -0.04 1.64 1.18 3faqA1 LEU 361 HB3 -0.16 -0.06 -0.18 -0.04 1.64 1.20 3faqA1 LEU 361 HG -0.05 -0.06 -0.49 -0.04 1.64 1.00 3faqA1 LEU 361 HD13 0.06 0.05 -0.22 -0.04 0.93 0.78 3faqA1 LEU 361 HD23 0.02 0.09 -0.48 -0.04 0.89 0.48 3faqA1 ASP 362 H 0.07 0.51 0.10 -0.55 8.40 8.53 3faqA1 ASP 362 HA 0.14 0.20 0.73 -0.75 4.63 4.95 3faqA1 ASP 362 HB2 0.25 -0.05 0.15 -0.04 2.71 3.02 3faqA1 ASP 362 HB3 0.41 0.06 0.03 -0.04 2.70 3.15 3faqA1 GLU 363 H 0.05 0.17 0.13 -0.55 8.60 8.40 3faqA1 GLU 363 HA -0.09 0.10 0.26 -0.75 4.29 3.80 3faqA1 GLU 363 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 3faqA1 GLU 363 HB3 0.02 0.06 0.10 -0.04 1.99 2.12 3faqA1 GLU 363 HG2 0.06 -0.10 0.20 -0.04 2.34 2.46 3faqA1 GLU 363 HG3 0.05 0.02 0.08 -0.04 2.34 2.44 3faqA1 ASN 364 H -0.02 0.00 -0.34 -0.55 8.53 7.63 3faqA1 ASN 364 HA 0.01 0.20 0.68 -0.75 4.76 4.89 3faqA1 ASN 364 HB2 0.02 -0.05 -0.02 -0.04 2.88 2.79 3faqA1 ASN 364 HB3 0.08 0.05 0.12 -0.04 2.79 3.00 3faqA1 ASN 364 HD21 0.05 0.00 -0.07 -0.04 7.03 6.98 3faqA1 ASN 364 HD22 0.09 0.09 -0.10 -0.04 7.74 7.78 3faqA1 TYR 365 H -0.26 0.87 -0.23 -0.55 8.29 8.12 3faqA1 TYR 365 HA -0.23 0.02 0.22 -0.75 4.56 3.81 3faqA1 TYR 365 HB2 -1.17 0.22 -0.22 -0.04 3.06 1.85 3faqA1 TYR 365 HB3 -0.44 -0.04 0.19 -0.04 2.98 2.65 3faqA1 TYR 365 HD2 -0.65 0.00 -0.13 -0.04 7.15 6.33 3faqA1 TYR 365 HE2 -0.07 0.03 0.05 -0.04 6.85 6.82 3faqA1 GLN 366 H -0.03 -0.09 -0.30 -0.55 8.47 7.50 3faqA1 GLN 366 HA 0.03 0.21 0.68 -0.75 4.36 4.52 3faqA1 GLN 366 HB2 0.02 -0.03 -0.07 -0.04 2.15 2.03 3faqA1 GLN 366 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 3faqA1 GLN 366 HG2 0.01 -0.08 -0.34 -0.04 2.40 1.95 3faqA1 GLN 366 HG3 0.03 -0.05 -0.06 -0.04 2.39 2.27 3faqA1 GLN 366 HE21 0.08 -0.01 -0.03 -0.04 6.97 6.98 3faqA1 GLN 366 HE22 0.07 -0.06 -0.03 -0.04 7.69 7.63 3faqA1 PRO 367 HA 0.08 0.18 0.48 -0.51 4.44 4.67 3faqA1 PRO 367 HB2 0.03 0.01 0.09 -0.04 2.28 2.36 3faqA1 PRO 367 HB3 0.05 0.01 0.05 -0.04 2.02 2.09 3faqA1 PRO 367 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 3faqA1 PRO 367 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 3faqA1 PRO 367 HD2 0.03 0.07 0.18 -0.04 3.68 3.92 3faqA1 PRO 367 HD3 0.03 0.17 0.21 -0.04 3.65 4.02 3faqA1 TRP 368 H 0.24 0.52 0.18 -0.55 7.97 8.36 3faqA1 TRP 368 HA -0.03 0.04 0.65 -0.75 4.62 4.52 3faqA1 TRP 368 HB2 -0.06 -0.13 -0.43 -0.04 3.23 2.56 3faqA1 TRP 368 HB3 -0.04 0.03 -0.07 -0.04 3.23 3.11 3faqA1 TRP 368 HD1 -0.04 -0.15 -0.08 -0.04 7.22 6.91 3faqA1 TRP 368 HE1 -0.00 -0.03 -0.01 -0.04 10.20 10.11 3faqA1 TRP 368 HE3 -0.03 -0.02 0.03 -0.04 7.59 7.53 3faqA1 TRP 368 HZ2 0.02 -0.05 -0.06 -0.04 7.44 7.32 3faqA1 TRP 368 HZ3 -0.02 0.06 -0.02 -0.04 7.13 7.11 3faqA1 TRP 368 HH2 0.01 -0.05 -0.38 -0.04 7.19 6.73 3faqA1 GLY 369 H -0.13 0.23 0.03 -0.55 8.43 8.00 3faqA1 GLY 369 HA2 -0.26 0.03 0.29 -0.51 4.01 3.56 3faqA1 GLY 369 HA3 -0.27 0.21 0.71 -0.51 4.01 4.15 3faqA1 PRO 370 HA -0.02 0.12 0.56 -0.51 4.44 4.58 3faqA1 PRO 370 HB2 -0.02 0.05 0.03 -0.04 2.28 2.30 3faqA1 PRO 370 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 3faqA1 PRO 370 HG2 -0.03 0.07 0.02 -0.04 2.03 2.05 3faqA1 PRO 370 HG3 -0.05 0.05 0.05 -0.04 2.03 2.04 3faqA1 PRO 370 HD2 -0.14 0.16 0.20 -0.04 3.68 3.87 3faqA1 PRO 370 HD3 -0.13 0.11 0.15 -0.04 3.65 3.74 3faqA1 GLU 371 H 0.01 0.17 -0.23 -0.55 8.60 7.99 3faqA1 GLU 371 HA 0.02 0.19 0.78 -0.75 4.29 4.54 3faqA1 GLU 371 HB2 0.05 0.03 0.10 -0.04 2.09 2.22 3faqA1 GLU 371 HB3 0.03 0.05 0.11 -0.04 1.99 2.14 3faqA1 GLU 371 HG2 0.02 0.09 -0.20 -0.04 2.34 2.21 3faqA1 GLU 371 HG3 0.01 -0.14 -0.31 -0.04 2.34 1.86 3faqA1 ALA 372 H 0.05 0.18 -0.37 -0.55 8.40 7.72 3faqA1 ALA 372 HA 0.16 0.16 0.38 -0.75 4.34 4.29 3faqA1 ALA 372 HB3 0.11 0.03 -0.04 -0.04 1.41 1.46 3faqA1 GLU 373 H 0.04 0.07 -0.13 -0.55 8.60 8.03 3faqA1 GLU 373 HA 0.01 0.20 0.73 -0.75 4.29 4.48 3faqA1 GLU 373 HB2 0.03 -0.02 -0.03 -0.04 2.09 2.03 3faqA1 GLU 373 HB3 0.02 -0.02 0.06 -0.04 1.99 2.02 3faqA1 GLU 373 HG2 0.02 -0.01 -0.31 -0.04 2.34 2.00 3faqA1 GLU 373 HG3 0.02 -0.01 -0.17 -0.04 2.34 2.13 3faqA1 LEU 374 H -0.02 0.53 0.27 -0.55 8.37 8.61 3faqA1 LEU 374 HA -0.03 0.20 0.91 -0.75 4.35 4.68 3faqA1 LEU 374 HB2 -0.08 -0.03 -0.00 -0.04 1.64 1.48 3faqA1 LEU 374 HB3 -0.09 0.01 0.01 -0.04 1.64 1.54 3faqA1 LEU 374 HG -0.02 0.09 -0.37 -0.04 1.64 1.30 3faqA1 LEU 374 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.71 3faqA1 LEU 374 HD23 -0.00 0.12 -0.17 -0.04 0.89 0.80 3faqA1 PRO 375 HA -0.01 0.12 0.61 -0.51 4.44 4.65 3faqA1 PRO 375 HB2 -0.24 -0.05 0.12 -0.04 2.28 2.07 3faqA1 PRO 375 HB3 0.07 0.02 0.14 -0.04 2.02 2.21 3faqA1 PRO 375 HG2 -0.01 0.06 0.10 -0.04 2.03 2.14 3faqA1 PRO 375 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 3faqA1 PRO 375 HD2 -0.10 0.11 0.22 -0.04 3.68 3.87 3faqA1 PRO 375 HD3 -0.03 0.21 0.21 -0.04 3.65 4.00 3faqA1 LEU 376 H -0.02 0.73 0.40 -0.55 8.37 8.93 3faqA1 LEU 376 HA -0.15 0.04 0.26 -0.75 4.35 3.74 3faqA1 LEU 376 HB2 0.01 0.14 -0.11 -0.04 1.64 1.64 3faqA1 LEU 376 HB3 0.03 -0.11 0.07 -0.04 1.64 1.59 3faqA1 LEU 376 HG 0.07 0.18 -0.09 -0.04 1.64 1.76 3faqA1 LEU 376 HD13 0.29 -0.01 -0.22 -0.04 0.93 0.94 3faqA1 LEU 376 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.70 3faqA1 HIS 377 H 0.00 0.05 -0.16 -0.55 8.41 7.76 3faqA1 HIS 377 HA -1.41 0.08 0.40 -0.75 4.63 2.95 3faqA1 HIS 377 HB2 0.29 0.33 0.23 -0.04 3.26 4.07 3faqA1 HIS 377 HB3 0.08 -0.08 0.18 -0.04 3.20 3.34 3faqA1 HIS 377 HD2 0.02 0.04 -0.13 -0.04 6.97 6.85 3faqA1 HIS 377 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69 3faqA1 THR 378 H -0.59 0.36 -0.27 -0.55 8.28 7.22 3faqA1 THR 378 HA -0.20 0.13 0.54 -0.75 4.39 4.11 3faqA1 THR 378 HB -0.14 -0.00 0.14 -0.04 4.32 4.28 3faqA1 THR 378 HG23 -0.48 -0.02 0.05 -0.04 1.22 0.73 3faqA1 LEU 379 H -0.43 0.44 -0.34 -0.55 8.37 7.49 3faqA1 LEU 379 HA -0.16 0.18 0.86 -0.75 4.35 4.47 3faqA1 LEU 379 HB2 -0.23 0.21 0.11 -0.04 1.64 1.69 3faqA1 LEU 379 HB3 -0.13 -0.29 0.17 -0.04 1.64 1.35 3faqA1 LEU 379 HG -0.19 0.11 -0.17 -0.04 1.64 1.34 3faqA1 LEU 379 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 3faqA1 LEU 379 HD23 -0.20 0.04 -0.14 -0.04 0.89 0.54 3faqA1 PHE 380 H -0.33 0.29 -0.14 -0.55 8.34 7.61 3faqA1 PHE 380 HA -0.11 0.19 0.75 -0.75 4.62 4.69 3faqA1 PHE 380 HB2 0.18 0.04 0.15 -0.04 3.15 3.48 3faqA1 PHE 380 HB3 0.12 0.06 0.17 -0.04 3.06 3.37 3faqA1 PHE 380 HD2 0.14 0.04 0.13 -0.04 7.28 7.54 3faqA1 PHE 380 HE2 0.13 0.14 0.00 -0.04 7.38 7.61 3faqA1 PHE 380 HZ 0.10 -0.03 -0.21 -0.04 7.32 7.14 3faqA1 PHE 381 H -0.28 0.40 0.01 -0.55 8.34 7.92 3faqA1 PHE 381 HA 0.04 0.37 0.28 -0.75 4.62 4.55 3faqA1 PHE 381 HB2 -0.13 0.20 -0.33 -0.04 3.15 2.85 3faqA1 PHE 381 HB3 -0.00 -0.18 -0.04 -0.04 3.06 2.80 3faqA1 PHE 381 HD2 0.18 -0.03 -0.20 -0.04 7.28 7.19 3faqA1 PHE 381 HE2 0.14 0.10 -0.05 -0.04 7.38 7.53 3faqA1 PHE 381 HZ 0.05 -0.04 0.03 -0.04 7.32 7.32 3faqA1 ASN 382 H 0.00 0.30 -0.51 -0.55 8.53 7.77 3faqA1 ASN 382 HA 0.05 0.14 0.74 -0.75 4.76 4.93 3faqA1 ASN 382 HB2 -0.06 0.26 -0.09 -0.04 2.88 2.95 3faqA1 ASN 382 HB3 -0.15 -0.07 0.20 -0.04 2.79 2.72 3faqA1 ASN 382 HD21 -0.55 -0.08 -0.02 -0.04 7.03 6.34 3faqA1 ASN 382 HD22 -0.11 0.55 0.13 -0.04 7.74 8.27 3faqA1 THR 383 H 0.00 0.34 0.16 -0.55 8.28 8.24 3faqA1 THR 383 HA -0.09 0.15 0.82 -0.75 4.39 4.52 3faqA1 THR 383 HB -0.56 -0.01 -0.03 -0.04 4.32 3.68 3faqA1 THR 383 HG23 -0.53 -0.02 -0.08 -0.04 1.22 0.56 3faqA1 TRP 384 H 0.16 0.19 0.08 -0.55 7.97 7.86 3faqA1 TRP 384 HA -0.03 0.07 0.33 -0.75 4.62 4.23 3faqA1 TRP 384 HB2 -0.03 0.03 0.05 -0.04 3.23 3.25 3faqA1 TRP 384 HB3 -0.05 0.07 0.10 -0.04 3.23 3.30 3faqA1 TRP 384 HD1 -0.04 0.08 0.03 -0.04 7.22 7.24 3faqA1 TRP 384 HE1 -0.04 0.14 -0.04 -0.04 10.20 10.21 3faqA1 TRP 384 HE3 0.01 -0.07 -0.23 -0.04 7.59 7.26 3faqA1 TRP 384 HZ2 -0.03 0.04 -0.03 -0.04 7.44 7.38 3faqA1 TRP 384 HZ3 0.02 0.04 -0.11 -0.04 7.13 7.05 3faqA1 TRP 384 HH2 0.00 0.01 -0.05 -0.04 7.19 7.11 3faqA1 ARG 385 H -0.73 0.10 -0.55 -0.55 8.46 6.72 3faqA1 ARG 385 HA -0.94 0.12 0.30 -0.75 4.34 3.07 3faqA1 ARG 385 HB2 -0.55 0.01 -0.08 -0.04 1.90 1.24 3faqA1 ARG 385 HB3 -0.43 0.06 -0.14 -0.04 1.80 1.25 3faqA1 ARG 385 HG2 -1.84 -0.05 -0.08 -0.04 1.67 -0.34 3faqA1 ARG 385 HG3 -0.59 0.05 -0.06 -0.04 1.67 1.03 3faqA1 ARG 385 HD2 -0.37 0.04 -0.05 -0.04 3.22 2.80 3faqA1 ARG 385 HD3 -0.79 0.00 -0.02 -0.04 3.22 2.37 3faqA1 ILE 386 H -0.16 0.23 -0.38 -0.55 8.25 7.40 3faqA1 ILE 386 HA -0.09 0.19 0.43 -0.75 4.18 3.96 3faqA1 ILE 386 HB 0.03 0.11 0.08 -0.04 1.89 2.06 3faqA1 ILE 386 HG12 -0.06 0.02 -0.07 -0.04 1.49 1.35 3faqA1 ILE 386 HG13 -0.06 -0.01 -0.00 -0.04 1.21 1.09 3faqA1 ILE 386 HG23 0.02 -0.00 -0.25 -0.04 0.93 0.65 3faqA1 ILE 386 HD13 0.11 0.01 -0.01 -0.04 0.88 0.95 3faqA1 ILE 387 H -0.01 0.37 -0.08 -0.55 8.25 7.98 3faqA1 ILE 387 HA 0.05 0.07 0.45 -0.75 4.18 4.00 3faqA1 ILE 387 HB 0.09 0.01 0.03 -0.04 1.89 1.98 3faqA1 ILE 387 HG12 -0.59 -0.03 -0.12 -0.04 1.49 0.71 3faqA1 ILE 387 HG13 -0.14 0.04 -0.05 -0.04 1.21 1.01 3faqA1 ILE 387 HG23 0.16 0.00 -0.18 -0.04 0.93 0.87 3faqA1 ILE 387 HD13 0.11 0.01 -0.11 -0.04 0.88 0.85 3faqA1 LYS 388 H 0.19 0.54 -0.04 -0.55 8.42 8.55 3faqA1 LYS 388 HA 0.17 0.18 0.86 -0.75 4.32 4.78 3faqA1 LYS 388 HB2 0.40 0.08 0.10 -0.04 1.87 2.41 3faqA1 LYS 388 HB3 0.21 -0.03 0.19 -0.04 1.79 2.11 3faqA1 LYS 388 HG2 0.15 0.02 -0.13 -0.04 1.46 1.46 3faqA1 LYS 388 HG3 0.20 -0.04 -0.02 -0.04 1.46 1.56 3faqA1 LYS 388 HD2 0.07 0.08 0.01 -0.04 1.69 1.81 3faqA1 LYS 388 HD3 0.08 -0.03 0.03 -0.04 1.68 1.71 3faqA1 LYS 388 HE2 0.10 -0.03 0.05 -0.04 2.99 3.07 3faqA1 LYS 388 HE3 0.09 -0.00 0.02 -0.04 2.99 3.06 3faqA1 ASP 389 H 0.11 0.15 -0.66 -0.55 8.40 7.46 3faqA1 ASP 389 HA 0.26 0.07 0.62 -0.75 4.63 4.83 3faqA1 ASP 389 HB2 0.19 -0.01 -0.42 -0.04 2.71 2.42 3faqA1 ASP 389 HB3 -0.01 0.29 0.13 -0.04 2.70 3.07 3faqA1 GLY 390 H 0.16 0.10 -0.01 -0.55 8.43 8.13 3faqA1 GLY 390 HA2 0.12 -0.06 0.32 -0.51 4.01 3.88 3faqA1 GLY 390 HA3 -0.38 0.26 0.96 -0.51 4.01 4.34 3faqA1 GLY 391 H 0.02 0.41 0.11 -0.55 8.43 8.43 3faqA1 GLY 391 HA2 0.15 0.10 0.35 -0.51 4.01 4.11 3faqA1 GLY 391 HA3 -0.14 0.01 0.63 -0.51 4.01 3.99 3faqA1 ILE 392 H -0.09 0.17 0.16 -0.55 8.25 7.94 3faqA1 ILE 392 HA -0.09 0.22 0.78 -0.75 4.18 4.34 3faqA1 ILE 392 HB -0.06 -0.04 0.14 -0.04 1.89 1.90 3faqA1 ILE 392 HG12 -0.10 0.11 0.03 -0.04 1.49 1.48 3faqA1 ILE 392 HG13 -0.12 -0.05 -0.06 -0.04 1.21 0.95 3faqA1 ILE 392 HG23 0.05 0.02 -0.00 -0.04 0.93 0.95 3faqA1 ILE 392 HD13 -0.08 0.01 -0.08 -0.04 0.88 0.69 3faqA1 ASP 393 H -0.17 0.17 -0.14 -0.55 8.40 7.71 3faqA1 ASP 393 HA -0.12 0.06 0.49 -0.75 4.63 4.31 3faqA1 ASP 393 HB2 -0.13 0.13 0.17 -0.04 2.71 2.84 3faqA1 ASP 393 HB3 -0.12 0.04 -0.02 -0.04 2.70 2.56 3faqA1 PRO 394 HA -0.37 0.29 0.54 -0.51 4.44 4.39 3faqA1 PRO 394 HB2 -0.74 0.08 -0.00 -0.04 2.28 1.58 3faqA1 PRO 394 HB3 -0.97 0.01 0.06 -0.04 2.02 1.08 3faqA1 PRO 394 HG2 -1.44 0.11 0.08 -0.04 2.03 0.74 3faqA1 PRO 394 HG3 -0.87 -0.02 0.09 -0.04 2.03 1.19 3faqA1 PRO 394 HD2 -0.42 0.25 -0.19 -0.04 3.68 3.28 3faqA1 PRO 394 HD3 -0.32 0.07 0.15 -0.04 3.65 3.51 3faqA1 LEU 395 H -0.23 0.16 -0.63 -0.55 8.37 7.12 3faqA1 LEU 395 HA -0.13 0.20 0.63 -0.75 4.35 4.30 3faqA1 LEU 395 HB2 -0.13 0.05 0.02 -0.04 1.64 1.54 3faqA1 LEU 395 HB3 -0.08 -0.03 -0.05 -0.04 1.64 1.43 3faqA1 LEU 395 HG -0.19 0.05 -0.11 -0.04 1.64 1.34 3faqA1 LEU 395 HD13 -0.11 -0.00 -0.12 -0.04 0.93 0.66 3faqA1 LEU 395 HD23 -0.10 0.02 -0.10 -0.04 0.89 0.68 3faqA1 THR 396 H -0.10 0.48 0.01 -0.55 8.28 8.11 3faqA1 THR 396 HA 0.01 0.05 0.59 -0.75 4.39 4.28 3faqA1 THR 396 HB -0.05 0.09 0.19 -0.04 4.32 4.51 3faqA1 THR 396 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.11 3faqA1 ARG 397 H -0.12 0.44 -0.11 -0.55 8.46 8.12 3faqA1 ARG 397 HA 0.09 0.07 0.41 -0.75 4.34 4.15 3faqA1 ARG 397 HB2 -0.32 0.09 0.03 -0.04 1.90 1.66 3faqA1 ARG 397 HB3 -0.81 -0.01 -0.00 -0.04 1.80 0.94 3faqA1 ARG 397 HG2 -0.27 -0.03 -0.01 -0.04 1.67 1.31 3faqA1 ARG 397 HG3 -0.26 0.16 -0.02 -0.04 1.67 1.51 3faqA1 ARG 397 HD2 -0.56 0.07 -0.31 -0.04 3.22 2.39 3faqA1 ARG 397 HD3 -1.32 0.02 -0.12 -0.04 3.22 1.76 3faqA1 GLY 398 H -0.06 0.23 -0.47 -0.55 8.43 7.59 3faqA1 GLY 398 HA2 0.04 0.01 0.42 -0.51 4.01 3.98 3faqA1 GLY 398 HA3 -0.01 0.25 0.28 -0.51 4.01 4.02 3faqA1 LEU 399 H 0.02 0.30 -0.24 -0.55 8.37 7.91 3faqA1 LEU 399 HA 0.03 -0.02 0.33 -0.75 4.35 3.93 3faqA1 LEU 399 HB2 0.05 0.31 0.22 -0.04 1.64 2.19 3faqA1 LEU 399 HB3 0.02 -0.08 -0.06 -0.04 1.64 1.48 3faqA1 LEU 399 HG 0.01 0.15 0.10 -0.04 1.64 1.85 3faqA1 LEU 399 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.93 3faqA1 LEU 399 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.78 3faqA1 LEU 400 H 0.14 0.27 -0.38 -0.55 8.37 7.85 3faqA1 LEU 400 HA 0.08 0.10 0.67 -0.75 4.35 4.45 3faqA1 LEU 400 HB2 0.42 0.07 0.11 -0.04 1.64 2.19 3faqA1 LEU 400 HB3 0.22 -0.04 0.06 -0.04 1.64 1.84 3faqA1 LEU 400 HG 0.14 0.14 0.04 -0.04 1.64 1.92 3faqA1 LEU 400 HD13 0.23 -0.03 -0.01 -0.04 0.93 1.08 3faqA1 LEU 400 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.82 3faqA1 ALA 401 H 0.24 0.45 0.04 -0.55 8.40 8.58 3faqA1 ALA 401 HA 0.26 0.21 0.69 -0.75 4.34 4.74 3faqA1 ALA 401 HB3 0.21 -0.04 0.10 -0.04 1.41 1.64 3faqA1 LYS 402 H 0.11 0.50 -0.04 -0.55 8.42 8.44 3faqA1 LYS 402 HA 0.08 0.12 0.85 -0.75 4.32 4.62 3faqA1 LYS 402 HB2 0.06 0.08 0.07 -0.04 1.87 2.04 3faqA1 LYS 402 HB3 0.06 -0.04 0.12 -0.04 1.79 1.89 3faqA1 LYS 402 HG2 0.07 0.03 0.05 -0.04 1.46 1.56 3faqA1 LYS 402 HG3 0.05 -0.11 0.01 -0.04 1.46 1.36 3faqA1 LYS 402 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.63 3faqA1 LYS 402 HD3 0.07 0.12 -0.24 -0.04 1.68 1.60 3faqA1 LYS 402 HE2 0.06 0.03 -0.15 -0.04 2.99 2.90 3faqA1 LYS 402 HE3 0.04 -0.08 -0.11 -0.04 2.99 2.80 3faqA1 LYS 403 H 0.07 0.04 0.17 -0.55 8.42 8.15 3faqA1 LYS 403 HA 0.08 0.16 0.90 -0.75 4.32 4.70 3faqA1 LYS 403 HB2 0.06 -0.16 0.07 -0.04 1.87 1.80 3faqA1 LYS 403 HB3 0.06 0.24 0.25 -0.04 1.79 2.31 3faqA1 LYS 403 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.35 3faqA1 LYS 403 HG3 0.06 -0.09 -0.07 -0.04 1.46 1.32 3faqA1 LYS 403 HD2 0.05 -0.13 -0.13 -0.04 1.69 1.43 3faqA1 LYS 403 HD3 0.04 0.20 -0.26 -0.04 1.68 1.61 3faqA1 LYS 403 HE2 0.04 0.06 -0.05 -0.04 2.99 3.00 3faqA1 LYS 403 HE3 0.05 0.02 -0.07 -0.04 2.99 2.96 3faqA1 SER 404 H 0.11 0.65 0.21 -0.55 8.46 8.89 3faqA1 SER 404 HA 0.13 0.06 0.65 -0.75 4.49 4.57 3faqA1 SER 404 HB2 0.23 -0.01 0.06 -0.04 3.95 4.19 3faqA1 SER 404 HB3 0.24 0.20 0.15 -0.04 3.93 4.48 3faqA1 LYS 405 H 0.13 0.63 0.24 -0.55 8.42 8.87 3faqA1 LYS 405 HA 0.09 -0.03 0.59 -0.75 4.32 4.21 3faqA1 LYS 405 HB2 0.11 -0.22 -0.29 -0.04 1.87 1.43 3faqA1 LYS 405 HB3 0.12 0.02 -0.48 -0.04 1.79 1.42 3faqA1 LYS 405 HG2 0.08 0.28 -0.28 -0.04 1.46 1.50 3faqA1 LYS 405 HG3 0.09 -0.16 -0.09 -0.04 1.46 1.27 3faqA1 LYS 405 HD2 0.19 -0.22 -0.11 -0.04 1.69 1.50 3faqA1 LYS 405 HD3 0.15 0.04 -0.33 -0.04 1.68 1.50 3faqA1 LYS 405 HE2 0.09 -0.19 -0.12 -0.04 2.99 2.74 3faqA1 LYS 405 HE3 0.25 -0.17 -0.24 -0.04 2.99 2.79 3faqA1 LEU 406 H 0.06 0.64 0.28 -0.55 8.37 8.80 3faqA1 LEU 406 HA 0.09 0.03 0.73 -0.75 4.35 4.45 3faqA1 LEU 406 HB2 0.04 -0.17 -0.12 -0.04 1.64 1.34 3faqA1 LEU 406 HB3 0.02 0.10 -0.01 -0.04 1.64 1.71 3faqA1 LEU 406 HG 0.03 0.32 -0.05 -0.04 1.64 1.90 3faqA1 LEU 406 HD13 0.02 -0.05 0.05 -0.04 0.93 0.92 3faqA1 LEU 406 HD23 0.00 -0.05 -0.01 -0.04 0.89 0.79 3faqA1 MET 407 H 0.10 0.05 0.16 -0.55 8.47 8.23 3faqA1 MET 407 HA 0.05 0.19 0.46 -0.75 4.52 4.47 3faqA1 MET 407 HB2 0.11 0.01 0.14 -0.04 2.15 2.37 3faqA1 MET 407 HB3 0.04 -0.07 -0.02 -0.04 2.03 1.94 3faqA1 MET 407 HG2 0.06 0.03 0.08 -0.04 2.63 2.76 3faqA1 MET 407 HG3 0.06 -0.01 0.03 -0.04 2.56 2.60 3faqA1 MET 407 HE3 -0.01 -0.03 -0.28 -0.04 2.10 1.74 3faqA1 ASN 408 H -0.02 0.34 0.09 -0.55 8.53 8.40 3faqA1 ASN 408 HA -0.03 0.09 0.69 -0.75 4.76 4.76 3faqA1 ASN 408 HB2 -0.07 0.35 -0.17 -0.04 2.88 2.94 3faqA1 ASN 408 HB3 -0.12 -0.25 0.01 -0.04 2.79 2.38 3faqA1 ASN 408 HD21 -0.04 -0.05 -0.03 -0.04 7.03 6.87 3faqA1 ASN 408 HD22 -0.06 0.17 -0.07 -0.04 7.74 7.74 3faqA1 GLN 409 H -0.03 0.19 0.09 -0.55 8.47 8.17 3faqA1 GLN 409 HA -0.03 0.17 0.36 -0.75 4.36 4.11 3faqA1 GLN 409 HB2 -0.02 -0.06 0.10 -0.04 2.15 2.13 3faqA1 GLN 409 HB3 -0.02 -0.06 0.07 -0.04 2.02 1.97 3faqA1 GLN 409 HG2 -0.03 0.14 0.04 -0.04 2.40 2.52 3faqA1 GLN 409 HG3 -0.02 -0.03 -0.00 -0.04 2.39 2.29 3faqA1 GLN 409 HE21 -0.01 0.47 0.08 -0.04 6.97 7.46 3faqA1 GLN 409 HE22 -0.02 0.41 0.12 -0.04 7.69 8.15 3faqA1 ASP 410 H -0.05 0.01 -0.42 -0.55 8.40 7.39 3faqA1 ASP 410 HA -0.00 0.26 0.84 -0.75 4.63 4.97 3faqA1 ASP 410 HB2 -0.05 0.02 -0.08 -0.04 2.71 2.57 3faqA1 ASP 410 HB3 -0.01 -0.00 0.12 -0.04 2.70 2.77 3faqA1 LYS 411 H -0.10 0.34 -0.38 -0.55 8.42 7.73 3faqA1 LYS 411 HA -0.33 0.11 0.49 -0.75 4.32 3.84 3faqA1 LYS 411 HB2 -0.40 0.02 0.04 -0.04 1.87 1.49 3faqA1 LYS 411 HB3 -1.49 -0.02 0.00 -0.04 1.79 0.25 3faqA1 LYS 411 HG2 -0.49 -0.01 -0.08 -0.04 1.46 0.84 3faqA1 LYS 411 HG3 -0.22 -0.15 -0.74 -0.04 1.46 0.32 3faqA1 LYS 411 HD2 -0.20 -0.01 -0.13 -0.04 1.69 1.30 3faqA1 LYS 411 HD3 -0.37 0.07 -0.08 -0.04 1.68 1.26 3faqA1 LYS 411 HE2 -0.01 -0.11 0.00 -0.04 2.99 2.82 3faqA1 LYS 411 HE3 -0.06 -0.07 -0.07 -0.04 2.99 2.74 3faqA1 MET 412 H 0.10 0.22 -0.13 -0.55 8.47 8.11 3faqA1 MET 412 HA 0.05 0.07 0.50 -0.75 4.52 4.38 3faqA1 MET 412 HB2 0.12 0.16 0.24 -0.04 2.15 2.63 3faqA1 MET 412 HB3 0.06 -0.10 -0.01 -0.04 2.03 1.95 3faqA1 MET 412 HG2 -0.02 0.01 -0.04 -0.04 2.63 2.54 3faqA1 MET 412 HG3 0.01 0.06 -0.04 -0.04 2.56 2.55 3faqA1 MET 412 HE3 -0.04 0.04 -0.01 -0.04 2.10 2.05 3faqA1 VAL 413 H 0.28 0.47 0.10 -0.55 8.24 8.54 3faqA1 VAL 413 HA 0.25 0.31 1.07 -0.75 4.13 5.00 3faqA1 VAL 413 HB 0.22 -0.08 -0.04 -0.04 2.12 2.19 3faqA1 VAL 413 HG13 0.16 0.02 -0.20 -0.04 0.97 0.92 3faqA1 VAL 413 HG23 0.33 0.01 -0.36 -0.04 0.95 0.89 3faqA1 THR 414 H 0.21 0.33 0.08 -0.55 8.28 8.35 3faqA1 THR 414 HA -0.12 0.10 0.33 -0.75 4.39 3.95 3faqA1 THR 414 HB 0.17 0.20 0.06 -0.04 4.32 4.71 3faqA1 THR 414 HG23 0.13 -0.02 -0.07 -0.04 1.22 1.22 3faqA1 SER 415 H -0.20 0.27 0.22 -0.55 8.46 8.20 3faqA1 SER 415 HA -0.05 0.08 0.47 -0.75 4.49 4.24 3faqA1 SER 415 HB2 -0.10 0.02 0.20 -0.04 3.95 4.03 3faqA1 SER 415 HB3 -0.04 0.02 -0.03 -0.04 3.93 3.84 3faqA1 GLU 416 H 0.04 0.10 -0.27 -0.55 8.60 7.93 3faqA1 GLU 416 HA 0.13 0.07 0.34 -0.75 4.29 4.07 3faqA1 GLU 416 HB2 0.13 0.06 -0.02 -0.04 2.09 2.23 3faqA1 GLU 416 HB3 0.17 -0.01 0.00 -0.04 1.99 2.12 3faqA1 GLU 416 HG2 0.08 -0.06 0.13 -0.04 2.34 2.44 3faqA1 GLU 416 HG3 0.09 0.24 0.25 -0.04 2.34 2.87 3faqA1 LEU 417 H 0.12 0.47 -0.49 -0.55 8.37 7.92 3faqA1 LEU 417 HA 0.17 0.17 0.76 -0.75 4.35 4.70 3faqA1 LEU 417 HB2 0.11 0.12 0.01 -0.04 1.64 1.84 3faqA1 LEU 417 HB3 0.03 -0.10 -0.04 -0.04 1.64 1.49 3faqA1 LEU 417 HG 0.21 -0.03 -0.19 -0.04 1.64 1.60 3faqA1 LEU 417 HD13 0.05 0.02 0.00 -0.04 0.93 0.96 3faqA1 LEU 417 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.78 3faqA1 ARG 418 H 0.07 0.32 0.03 -0.55 8.46 8.32 3faqA1 ARG 418 HA 0.07 -0.15 0.67 -0.75 4.34 4.17 3faqA1 ARG 418 HB2 0.03 0.13 -0.07 -0.04 1.90 1.94 3faqA1 ARG 418 HB3 0.02 0.01 -0.08 -0.04 1.80 1.71 3faqA1 ARG 418 HG2 0.11 -0.19 -0.07 -0.04 1.67 1.48 3faqA1 ARG 418 HG3 0.10 0.22 -0.16 -0.04 1.67 1.79 3faqA1 ARG 418 HD2 0.07 -0.12 -0.04 -0.04 3.22 3.08 3faqA1 ARG 418 HD3 0.10 0.04 -0.15 -0.04 3.22 3.16 3faqA1 ASN 419 H 0.04 0.60 0.12 -0.55 8.53 8.75 3faqA1 ASN 419 HA 0.02 0.22 0.86 -0.75 4.76 5.10 3faqA1 ASN 419 HB2 -0.02 -0.00 -0.01 -0.04 2.88 2.80 3faqA1 ASN 419 HB3 -0.04 0.00 0.03 -0.04 2.79 2.75 3faqA1 ASN 419 HD21 -0.04 0.01 -0.07 -0.04 7.03 6.89 3faqA1 ASN 419 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.62 3faqA1 LYS 420 H 0.10 0.12 -0.14 -0.55 8.42 7.95 3faqA1 LYS 420 HA 0.13 0.37 0.55 -0.75 4.32 4.61 3faqA1 LYS 420 HB2 0.03 -0.04 0.13 -0.04 1.87 1.95 3faqA1 LYS 420 HB3 -0.11 0.02 0.16 -0.04 1.79 1.82 3faqA1 LYS 420 HG2 -0.05 0.10 -0.50 -0.04 1.46 0.96 3faqA1 LYS 420 HG3 -0.10 -0.11 -0.17 -0.04 1.46 1.05 3faqA1 LYS 420 HD2 -0.48 0.05 0.04 -0.04 1.69 1.26 3faqA1 LYS 420 HD3 -0.16 0.02 -0.03 -0.04 1.68 1.48 3faqA1 LYS 420 HE2 -0.34 -0.09 -0.03 -0.04 2.99 2.50 3faqA1 LYS 420 HE3 -0.50 -0.00 -0.00 -0.04 2.99 2.45 3faqA1 LEU 421 H 0.18 0.45 -0.22 -0.55 8.37 8.23 3faqA1 LEU 421 HA 0.18 0.15 0.60 -0.75 4.35 4.52 3faqA1 LEU 421 HB2 0.01 0.09 0.01 -0.04 1.64 1.70 3faqA1 LEU 421 HB3 0.12 -0.17 -0.21 -0.04 1.64 1.35 3faqA1 LEU 421 HG -0.15 0.09 -0.34 -0.04 1.64 1.19 3faqA1 LEU 421 HD13 -0.69 -0.00 0.06 -0.04 0.93 0.26 3faqA1 LEU 421 HD23 -0.14 -0.03 -0.14 -0.04 0.89 0.54 3faqA1 PHE 422 H 0.01 0.18 0.20 -0.55 8.34 8.18 3faqA1 PHE 422 HA 0.09 0.30 0.95 -0.75 4.62 5.20 3faqA1 PHE 422 HB2 -0.23 0.06 0.01 -0.04 3.15 2.95 3faqA1 PHE 422 HB3 0.32 -0.06 0.11 -0.04 3.06 3.40 3faqA1 PHE 422 HD2 -0.18 -0.09 -0.41 -0.04 7.28 6.55 3faqA1 PHE 422 HE2 -0.08 -0.04 -0.25 -0.04 7.38 6.97 3faqA1 PHE 422 HZ -0.13 -0.03 -0.11 -0.04 7.32 7.00 3faqA1 GLN 423 H -0.38 0.27 0.09 -0.55 8.47 7.90 3faqA1 GLN 423 HA -0.12 0.21 0.84 -0.75 4.36 4.54 3faqA1 GLN 423 HB2 -0.53 -0.02 0.15 -0.04 2.15 1.71 3faqA1 GLN 423 HB3 -0.38 -0.08 0.03 -0.04 2.02 1.55 3faqA1 GLN 423 HG2 -0.50 -0.02 -0.33 -0.04 2.40 1.51 3faqA1 GLN 423 HG3 -2.10 0.02 -0.06 -0.04 2.39 0.21 3faqA1 GLN 423 HE21 -0.16 0.00 -0.02 -0.04 6.97 6.75 3faqA1 GLN 423 HE22 -0.17 0.12 -0.07 -0.04 7.69 7.54 3faqA1 PRO 424 HA -0.43 0.09 0.27 -0.51 4.44 3.85 3faqA1 PRO 424 HB2 -0.20 0.03 -0.02 -0.04 2.28 2.06 3faqA1 PRO 424 HB3 -0.69 0.02 0.08 -0.04 2.02 1.39 3faqA1 PRO 424 HG2 -0.05 -0.01 -0.01 -0.04 2.03 1.92 3faqA1 PRO 424 HG3 0.17 0.05 0.04 -0.04 2.03 2.24 3faqA1 PRO 424 HD2 -0.03 0.04 0.23 -0.04 3.68 3.88 3faqA1 PRO 424 HD3 0.44 0.22 0.20 -0.04 3.65 4.48 3faqA1 THR 425 H -0.16 -0.08 -0.69 -0.55 8.28 6.80 3faqA1 THR 425 HA -0.21 0.14 0.63 -0.75 4.39 4.19 3faqA1 THR 425 HB 0.12 -0.04 0.01 -0.04 4.32 4.37 3faqA1 THR 425 HG23 -0.27 -0.01 -0.04 -0.04 1.22 0.86 3faqA1 HIS 426 H 0.04 0.05 0.05 -0.55 8.41 8.00 3faqA1 HIS 426 HA -0.14 0.14 0.73 -0.75 4.63 4.60 3faqA1 HIS 426 HB2 0.11 0.01 0.10 -0.04 3.26 3.44 3faqA1 HIS 426 HB3 0.01 -0.05 0.17 -0.04 3.20 3.29 3faqA1 HIS 426 HD2 -0.14 -0.10 0.02 -0.04 6.97 6.71 3faqA1 HIS 426 HE1 0.21 0.00 0.00 -0.04 7.75 7.92 3faqA1 LYS 427 H -0.02 0.06 0.14 -0.55 8.42 8.06 3faqA1 LYS 427 HA -0.40 0.29 0.72 -0.75 4.32 4.17 3faqA1 LYS 427 HB2 0.07 -0.02 0.07 -0.04 1.87 1.95 3faqA1 LYS 427 HB3 0.32 0.02 0.10 -0.04 1.79 2.19 3faqA1 LYS 427 HG2 -0.44 0.06 -0.04 -0.04 1.46 1.00 3faqA1 LYS 427 HG3 -0.13 -0.04 0.02 -0.04 1.46 1.28 3faqA1 LYS 427 HD2 0.09 -0.01 0.02 -0.04 1.69 1.75 3faqA1 LYS 427 HD3 0.30 0.02 0.01 -0.04 1.68 1.96 3faqA1 LYS 427 HE2 0.10 -0.01 0.01 -0.04 2.99 3.04 3faqA1 LYS 427 HE3 0.07 0.02 -0.00 -0.04 2.99 3.03 3faqA1 ILE 428 H 0.03 0.02 -0.05 -0.55 8.25 7.70 3faqA1 ILE 428 HA 0.35 0.36 1.19 -0.75 4.18 5.33 3faqA1 ILE 428 HB 0.11 0.02 -0.05 -0.04 1.89 1.94 3faqA1 ILE 428 HG12 -0.02 -0.12 0.06 -0.04 1.49 1.37 3faqA1 ILE 428 HG13 -0.11 -0.09 -0.16 -0.04 1.21 0.82 3faqA1 ILE 428 HG23 0.10 0.00 -0.10 -0.04 0.93 0.89 3faqA1 ILE 428 HD13 -0.12 0.04 -0.01 -0.04 0.88 0.74 3faqA1 HIS 429 H 0.43 0.19 0.02 -0.55 8.41 8.50 3faqA1 HIS 429 HA 0.41 0.19 0.48 -0.75 4.63 4.95 3faqA1 HIS 429 HB2 0.22 -0.06 0.19 -0.04 3.26 3.58 3faqA1 HIS 429 HB3 0.26 0.06 0.13 -0.04 3.20 3.62 3faqA1 HIS 429 HD2 0.49 0.14 0.05 -0.04 6.97 7.61 3faqA1 HIS 429 HE1 0.19 0.02 -0.04 -0.04 7.75 7.87 3faqA1 GLY 430 H 0.10 0.27 -0.38 -0.55 8.43 7.88 3faqA1 GLY 430 HA2 0.04 0.53 0.82 -0.51 4.01 4.89 3faqA1 GLY 430 HA3 -0.04 -0.08 0.28 -0.51 4.01 3.67 3faqA1 PHE 431 H 0.20 0.35 -0.00 -0.55 8.34 8.33 3faqA1 PHE 431 HA 0.02 0.18 0.78 -0.75 4.62 4.84 3faqA1 PHE 431 HB2 -0.04 0.17 -0.08 -0.04 3.15 3.16 3faqA1 PHE 431 HB3 -0.04 -0.06 -0.12 -0.04 3.06 2.79 3faqA1 PHE 431 HD2 -0.10 0.02 0.00 -0.04 7.28 7.16 3faqA1 PHE 431 HE2 -0.21 0.02 -0.01 -0.04 7.38 7.15 3faqA1 PHE 431 HZ -0.57 -0.03 0.05 -0.04 7.32 6.72 3faqA1 ASP 432 H 0.25 0.16 0.04 -0.55 8.40 8.30 3faqA1 ASP 432 HA 0.08 0.33 0.84 -0.75 4.63 5.12 3faqA1 ASP 432 HB2 0.08 0.21 0.06 -0.04 2.71 3.03 3faqA1 ASP 432 HB3 0.10 -0.11 0.21 -0.04 2.70 2.86 3faqA1 LEU 433 H 0.02 0.82 0.18 -0.55 8.37 8.84 3faqA1 LEU 433 HA -0.09 0.04 0.34 -0.75 4.35 3.89 3faqA1 LEU 433 HB2 -0.13 0.08 0.12 -0.04 1.64 1.66 3faqA1 LEU 433 HB3 -0.07 -0.00 -0.01 -0.04 1.64 1.51 3faqA1 LEU 433 HG -0.36 -0.04 -0.15 -0.04 1.64 1.05 3faqA1 LEU 433 HD13 -0.28 -0.00 0.02 -0.04 0.93 0.62 3faqA1 LEU 433 HD23 -0.73 0.02 -0.04 -0.04 0.89 0.10 3faqA1 ALA 434 H 0.04 0.15 -0.28 -0.55 8.40 7.76 3faqA1 ALA 434 HA -0.24 0.12 0.39 -0.75 4.34 3.86 3faqA1 ALA 434 HB3 0.25 0.03 -0.03 -0.04 1.41 1.62 3faqA1 ALA 435 H 0.03 0.17 -0.16 -0.55 8.40 7.90 3faqA1 ALA 435 HA -0.00 0.04 0.32 -0.75 4.34 3.94 3faqA1 ALA 435 HB3 0.02 0.03 0.03 -0.04 1.41 1.44 3faqA1 ILE 436 H -0.01 0.53 -0.19 -0.55 8.25 8.02 3faqA1 ILE 436 HA 0.09 0.05 0.37 -0.75 4.18 3.93 3faqA1 ILE 436 HB -0.03 0.09 0.12 -0.04 1.89 2.04 3faqA1 ILE 436 HG12 0.19 0.03 0.00 -0.04 1.49 1.67 3faqA1 ILE 436 HG13 0.09 0.03 0.01 -0.04 1.21 1.31 3faqA1 ILE 436 HG23 0.11 0.00 -0.16 -0.04 0.93 0.84 3faqA1 ILE 436 HD13 -0.11 -0.02 -0.12 -0.04 0.88 0.59 3faqA1 ASN 437 H -0.23 0.58 -0.11 -0.55 8.53 8.22 3faqA1 ASN 437 HA -0.12 0.05 0.40 -0.75 4.76 4.34 3faqA1 ASN 437 HB2 -1.15 0.10 0.19 -0.04 2.88 1.98 3faqA1 ASN 437 HB3 -1.47 -0.08 -0.02 -0.04 2.79 1.17 3faqA1 ASN 437 HD21 0.52 -0.01 -0.04 -0.04 7.03 7.45 3faqA1 ASN 437 HD22 -1.23 -0.05 -0.06 -0.04 7.74 6.35 3faqA1 LEU 438 H -0.18 0.58 -0.15 -0.55 8.37 8.07 3faqA1 LEU 438 HA 0.05 -0.07 0.45 -0.75 4.35 4.02 3faqA1 LEU 438 HB2 0.00 0.08 0.22 -0.04 1.64 1.90 3faqA1 LEU 438 HB3 0.06 -0.02 0.03 -0.04 1.64 1.68 3faqA1 LEU 438 HG 0.30 0.07 0.04 -0.04 1.64 2.01 3faqA1 LEU 438 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.03 3faqA1 LEU 438 HD23 0.32 -0.03 0.03 -0.04 0.89 1.17 3faqA1 GLN 439 H -0.16 0.78 -0.01 -0.55 8.47 8.53 3faqA1 GLN 439 HA -0.23 0.00 0.46 -0.75 4.36 3.84 3faqA1 GLN 439 HB2 -0.54 -0.02 0.14 -0.04 2.15 1.70 3faqA1 GLN 439 HB3 -1.15 0.08 0.07 -0.04 2.02 0.98 3faqA1 GLN 439 HG2 -1.81 0.10 -0.02 -0.04 2.40 0.62 3faqA1 GLN 439 HG3 -1.23 -0.04 0.04 -0.04 2.39 1.12 3faqA1 GLN 439 HE21 -1.00 -0.03 -0.02 -0.04 6.97 5.88 3faqA1 GLN 439 HE22 -1.66 0.29 -0.18 -0.04 7.69 6.10 3faqA1 ARG 440 H 0.07 0.44 -0.46 -0.55 8.46 7.95 3faqA1 ARG 440 HA 0.58 0.02 0.52 -0.75 4.34 4.71 3faqA1 ARG 440 HB2 0.41 0.15 0.11 -0.04 1.90 2.52 3faqA1 ARG 440 HB3 0.53 0.11 0.13 -0.04 1.80 2.52 3faqA1 ARG 440 HG2 0.17 -0.00 -0.02 -0.04 1.67 1.78 3faqA1 ARG 440 HG3 0.63 -0.04 -0.03 -0.04 1.67 2.18 3faqA1 ARG 440 HD2 0.49 -0.00 0.03 -0.04 3.22 3.70 3faqA1 ARG 440 HD3 0.64 -0.04 0.07 -0.04 3.22 3.84 3faqA1 CYS 441 H -0.05 0.42 -0.06 -0.55 8.50 8.26 3faqA1 CYS 441 HA -1.20 0.04 0.41 -0.75 4.58 3.09 3faqA1 CYS 441 HB2 -0.11 0.20 0.23 -0.04 2.97 3.25 3faqA1 CYS 441 HB3 -0.16 0.00 -0.04 -0.04 2.97 2.72 3faqA1 ARG 442 H 0.07 0.35 -0.20 -0.55 8.46 8.13 3faqA1 ARG 442 HA 0.17 0.04 0.47 -0.75 4.34 4.27 3faqA1 ARG 442 HB2 0.26 0.19 0.18 -0.04 1.90 2.48 3faqA1 ARG 442 HB3 0.35 -0.03 0.12 -0.04 1.80 2.20 3faqA1 ARG 442 HG2 0.24 -0.07 0.07 -0.04 1.67 1.86 3faqA1 ARG 442 HG3 0.13 -0.08 0.06 -0.04 1.67 1.74 3faqA1 ARG 442 HD2 0.08 0.01 0.04 -0.04 3.22 3.30 3faqA1 ARG 442 HD3 0.20 0.11 -0.01 -0.04 3.22 3.47 3faqA1 ASP 443 H 0.32 0.35 -0.18 -0.55 8.40 8.34 3faqA1 ASP 443 HA 0.24 0.01 0.44 -0.75 4.63 4.57 3faqA1 ASP 443 HB2 0.60 0.11 0.16 -0.04 2.71 3.54 3faqA1 ASP 443 HB3 0.53 0.13 0.19 -0.04 2.70 3.50 3faqA1 HIS 444 H 0.42 0.48 -0.23 -0.55 8.41 8.54 3faqA1 HIS 444 HA 0.21 0.09 0.45 -0.75 4.63 4.62 3faqA1 HIS 444 HB2 0.20 0.06 0.11 -0.04 3.26 3.60 3faqA1 HIS 444 HB3 0.21 -0.08 0.07 -0.04 3.20 3.37 3faqA1 HIS 444 HD2 0.40 0.12 0.07 -0.04 6.97 7.51 3faqA1 HIS 444 HE1 0.03 0.02 -0.02 -0.04 7.75 7.73 3faqA1 GLY 445 H 0.09 0.36 -0.68 -0.55 8.43 7.66 3faqA1 GLY 445 HA2 -0.31 0.17 0.27 -0.51 4.01 3.63 3faqA1 GLY 445 HA3 -0.98 -0.07 0.29 -0.51 4.01 2.74 3faqA1 MET 446 H -0.00 0.45 -0.07 -0.55 8.47 8.30 3faqA1 MET 446 HA 0.11 0.08 0.36 -0.75 4.52 4.33 3faqA1 MET 446 HB2 -0.10 -0.04 0.05 -0.04 2.15 2.02 3faqA1 MET 446 HB3 0.07 0.03 -0.04 -0.04 2.03 2.05 3faqA1 MET 446 HG2 -0.16 0.09 -0.03 -0.04 2.63 2.49 3faqA1 MET 446 HG3 -0.47 -0.13 0.00 -0.04 2.56 1.91 3faqA1 MET 446 HE3 0.17 0.01 -0.22 -0.04 2.10 2.01 3faqA1 PRO 447 HA -0.03 0.07 0.48 -0.51 4.44 4.46 3faqA1 PRO 447 HB2 -0.47 -0.05 -0.03 -0.04 2.28 1.69 3faqA1 PRO 447 HB3 -0.27 -0.01 0.07 -0.04 2.02 1.78 3faqA1 PRO 447 HG2 -0.23 -0.03 -0.03 -0.04 2.03 1.69 3faqA1 PRO 447 HG3 -0.06 0.26 0.01 -0.04 2.03 2.19 3faqA1 PRO 447 HD2 0.68 -0.03 0.15 -0.04 3.68 4.45 3faqA1 PRO 447 HD3 0.19 0.25 0.20 -0.04 3.65 4.24 3faqA1 GLY 448 H -0.05 0.08 0.13 -0.55 8.43 8.04 3faqA1 GLY 448 HA2 0.06 0.11 0.28 -0.51 4.01 3.95 3faqA1 GLY 448 HA3 0.00 0.30 0.37 -0.51 4.01 4.17 3faqA1 TYR 449 H 0.16 0.65 0.11 -0.55 8.29 8.66 3faqA1 TYR 449 HA 0.19 -0.01 0.33 -0.75 4.56 4.31 3faqA1 TYR 449 HB2 -0.03 0.05 -0.07 -0.04 3.06 2.97 3faqA1 TYR 449 HB3 -0.04 0.15 0.15 -0.04 2.98 3.20 3faqA1 TYR 449 HD2 0.01 -0.01 -0.14 -0.04 7.15 6.98 3faqA1 TYR 449 HE2 0.01 0.02 -0.15 -0.04 6.85 6.69 3faqA1 ASN 450 H 0.08 0.25 -0.14 -0.55 8.53 8.18 3faqA1 ASN 450 HA -0.22 0.08 0.43 -0.75 4.76 4.30 3faqA1 ASN 450 HB2 0.01 0.00 -0.04 -0.04 2.88 2.81 3faqA1 ASN 450 HB3 -0.03 0.01 -0.05 -0.04 2.79 2.68 3faqA1 ASN 450 HD21 0.11 0.27 -0.14 -0.04 7.03 7.23 3faqA1 ASN 450 HD22 0.07 -0.11 -0.40 -0.04 7.74 7.27 3faqA1 SER 451 H -0.10 0.35 -0.42 -0.55 8.46 7.74 3faqA1 SER 451 HA -0.17 0.09 0.47 -0.75 4.49 4.13 3faqA1 SER 451 HB2 -0.41 0.19 0.01 -0.04 3.95 3.69 3faqA1 SER 451 HB3 -0.60 0.03 -0.07 -0.04 3.93 3.25 3faqA1 TRP 452 H -0.08 0.36 -0.19 -0.55 7.97 7.51 3faqA1 TRP 452 HA 0.09 0.08 0.44 -0.75 4.62 4.48 3faqA1 TRP 452 HB2 -0.06 0.13 0.07 -0.04 3.23 3.33 3faqA1 TRP 452 HB3 0.02 -0.02 -0.05 -0.04 3.23 3.13 3faqA1 TRP 452 HD1 -0.00 0.09 -0.19 -0.04 7.22 7.08 3faqA1 TRP 452 HE1 -0.04 0.12 -0.02 -0.04 10.20 10.23 3faqA1 TRP 452 HE3 -0.08 0.00 -0.03 -0.04 7.59 7.44 3faqA1 TRP 452 HZ2 -0.07 0.05 -0.02 -0.04 7.44 7.36 3faqA1 TRP 452 HZ3 -0.99 0.05 -0.08 -0.04 7.13 6.06 3faqA1 TRP 452 HH2 -0.13 -0.13 -0.04 -0.04 7.19 6.85 3faqA1 ARG 453 H -0.07 0.41 -0.15 -0.55 8.46 8.09 3faqA1 ARG 453 HA -0.01 0.02 0.28 -0.75 4.34 3.88 3faqA1 ARG 453 HB2 -0.16 0.04 -0.01 -0.04 1.90 1.72 3faqA1 ARG 453 HB3 -0.10 0.05 -0.29 -0.04 1.80 1.42 3faqA1 ARG 453 HG2 -0.79 0.15 -0.04 -0.04 1.67 0.96 3faqA1 ARG 453 HG3 -0.69 -0.04 -0.13 -0.04 1.67 0.78 3faqA1 ARG 453 HD2 -0.15 -0.06 -0.09 -0.04 3.22 2.88 3faqA1 ARG 453 HD3 -0.40 -0.01 -0.09 -0.04 3.22 2.67 3faqA1 GLY 454 H -0.03 0.33 -0.51 -0.55 8.43 7.67 3faqA1 GLY 454 HA2 0.00 0.03 0.41 -0.51 4.01 3.95 3faqA1 GLY 454 HA3 -0.01 0.07 0.27 -0.51 4.01 3.82 3faqA1 PHE 455 H 0.15 0.35 -0.17 -0.55 8.34 8.12 3faqA1 PHE 455 HA -0.01 0.02 0.39 -0.75 4.62 4.26 3faqA1 PHE 455 HB2 -0.13 0.01 0.09 -0.04 3.15 3.08 3faqA1 PHE 455 HB3 0.30 0.09 0.14 -0.04 3.06 3.54 3faqA1 PHE 455 HD2 0.16 0.01 -0.10 -0.04 7.28 7.31 3faqA1 PHE 455 HE2 0.01 0.04 -0.03 -0.04 7.38 7.36 3faqA1 PHE 455 HZ -0.43 -0.01 -0.01 -0.04 7.32 6.83 3faqA1 CYS 456 H 0.20 0.43 -0.37 -0.55 8.50 8.21 3faqA1 CYS 456 HA 0.00 0.15 0.67 -0.75 4.58 4.65 3faqA1 CYS 456 HB2 0.14 0.03 0.02 -0.04 2.97 3.11 3faqA1 CYS 456 HB3 0.13 -0.03 0.07 -0.04 2.97 3.10 3faqA1 GLY 457 H 0.02 0.37 -0.48 -0.55 8.43 7.80 3faqA1 GLY 457 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 3faqA1 GLY 457 HA3 0.03 0.01 0.39 -0.51 4.01 3.93 3faqA1 LEU 458 H 0.03 0.64 0.04 -0.55 8.37 8.53 3faqA1 LEU 458 HA 0.04 0.15 0.82 -0.75 4.35 4.60 3faqA1 LEU 458 HB2 0.02 -0.03 -0.07 -0.04 1.64 1.51 3faqA1 LEU 458 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.56 3faqA1 LEU 458 HG 0.10 0.15 -0.54 -0.04 1.64 1.32 3faqA1 LEU 458 HD13 0.08 -0.02 -0.20 -0.04 0.93 0.75 3faqA1 LEU 458 HD23 0.09 0.02 -0.06 -0.04 0.89 0.91 3faqA1 SER 459 H 0.02 0.12 0.07 -0.55 8.46 8.13 3faqA1 SER 459 HA 0.01 0.03 0.34 -0.75 4.49 4.12 3faqA1 SER 459 HB2 0.02 -0.02 -0.07 -0.04 3.95 3.84 3faqA1 SER 459 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 3faqA1 GLN 460 H 0.00 0.14 0.12 -0.55 8.47 8.20 3faqA1 GLN 460 HA -0.01 0.15 0.56 -0.75 4.36 4.30 3faqA1 GLN 460 HB2 -0.00 -0.04 0.15 -0.04 2.15 2.22 3faqA1 GLN 460 HB3 -0.00 -0.03 -0.05 -0.04 2.02 1.89 3faqA1 GLN 460 HG2 -0.05 0.05 0.04 -0.04 2.40 2.40 3faqA1 GLN 460 HG3 -0.03 0.14 -0.09 -0.04 2.39 2.37 3faqA1 GLN 460 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 3faqA1 GLN 460 HE22 -0.01 0.04 0.02 -0.04 7.69 7.69 3faqA1 PRO 461 HA 0.04 0.02 0.55 -0.51 4.44 4.54 3faqA1 PRO 461 HB2 0.06 -0.14 -0.29 -0.04 2.28 1.86 3faqA1 PRO 461 HB3 0.06 0.14 -0.15 -0.04 2.02 2.02 3faqA1 PRO 461 HG2 0.15 -0.04 0.07 -0.04 2.03 2.18 3faqA1 PRO 461 HG3 0.16 0.08 -0.00 -0.04 2.03 2.23 3faqA1 PRO 461 HD2 0.10 0.03 0.18 -0.04 3.68 3.95 3faqA1 PRO 461 HD3 0.08 0.50 0.23 -0.04 3.65 4.41 3faqA1 LYS 462 H 0.03 0.13 0.18 -0.55 8.42 8.21 3faqA1 LYS 462 HA 0.05 0.23 0.93 -0.75 4.32 4.78 3faqA1 LYS 462 HB2 0.03 -0.02 0.08 -0.04 1.87 1.92 3faqA1 LYS 462 HB3 0.04 0.01 0.17 -0.04 1.79 1.98 3faqA1 LYS 462 HG2 0.03 0.03 -0.21 -0.04 1.46 1.27 3faqA1 LYS 462 HG3 0.03 0.11 -0.09 -0.04 1.46 1.46 3faqA1 LYS 462 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 3faqA1 LYS 462 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 3faqA1 LYS 462 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 3faqA1 LYS 462 HE3 0.04 -0.02 0.03 -0.04 2.99 3.00 3faqA1 THR 463 H 0.03 0.07 -0.03 -0.55 8.28 7.80 3faqA1 THR 463 HA 0.03 0.35 0.95 -0.75 4.39 4.95 3faqA1 THR 463 HB 0.02 -0.02 0.10 -0.04 4.32 4.37 3faqA1 THR 463 HG23 0.03 0.04 -0.18 -0.04 1.22 1.07 3faqA1 LEU 464 H 0.01 0.28 0.13 -0.55 8.37 8.24 3faqA1 LEU 464 HA 0.01 0.15 0.30 -0.75 4.35 4.05 3faqA1 LEU 464 HB2 0.00 0.08 0.15 -0.04 1.64 1.83 3faqA1 LEU 464 HB3 0.01 -0.08 0.11 -0.04 1.64 1.63 3faqA1 LEU 464 HG -0.00 0.08 -0.00 -0.04 1.64 1.67 3faqA1 LEU 464 HD13 0.00 0.01 -0.05 -0.04 0.93 0.84 3faqA1 LEU 464 HD23 -0.00 0.01 -0.19 -0.04 0.89 0.66 3faqA1 LYS 465 H 0.01 0.12 -0.13 -0.55 8.42 7.87 3faqA1 LYS 465 HA 0.01 0.10 0.36 -0.75 4.32 4.03 3faqA1 LYS 465 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 3faqA1 LYS 465 HB3 0.01 0.03 -0.06 -0.04 1.79 1.73 3faqA1 LYS 465 HG2 0.01 0.04 -0.05 -0.04 1.46 1.42 3faqA1 LYS 465 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 3faqA1 LYS 465 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 3faqA1 LYS 465 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3faqA1 LYS 465 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3faqA1 LYS 465 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 3faqA1 GLY 466 H 0.02 0.04 -0.40 -0.55 8.43 7.55 3faqA1 GLY 466 HA2 0.02 0.11 0.48 -0.51 4.01 4.11 3faqA1 GLY 466 HA3 0.03 -0.07 0.31 -0.51 4.01 3.77 3faqA1 LEU 467 H 0.02 0.67 -0.09 -0.55 8.37 8.43 3faqA1 LEU 467 HA 0.04 0.06 0.42 -0.75 4.35 4.11 3faqA1 LEU 467 HB2 0.02 -0.02 -0.01 -0.04 1.64 1.59 3faqA1 LEU 467 HB3 0.00 0.15 0.10 -0.04 1.64 1.86 3faqA1 LEU 467 HG -0.03 -0.03 -0.07 -0.04 1.64 1.47 3faqA1 LEU 467 HD13 -0.06 0.00 0.01 -0.04 0.93 0.85 3faqA1 LEU 467 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 3faqA1 GLN 468 H 0.01 0.35 -0.28 -0.55 8.47 8.00 3faqA1 GLN 468 HA 0.00 0.10 0.38 -0.75 4.36 4.09 3faqA1 GLN 468 HB2 0.01 0.16 0.15 -0.04 2.15 2.43 3faqA1 GLN 468 HB3 0.01 -0.06 -0.11 -0.04 2.02 1.81 3faqA1 GLN 468 HG2 0.00 0.02 0.04 -0.04 2.40 2.42 3faqA1 GLN 468 HG3 0.00 0.20 -0.10 -0.04 2.39 2.46 3faqA1 GLN 468 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.88 3faqA1 GLN 468 HE22 0.00 0.07 -0.04 -0.04 7.69 7.68 3faqA1 THR 469 H 0.02 0.39 -0.21 -0.55 8.28 7.92 3faqA1 THR 469 HA 0.01 0.04 0.45 -0.75 4.39 4.13 3faqA1 THR 469 HB 0.02 0.09 0.12 -0.04 4.32 4.51 3faqA1 THR 469 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 3faqA1 VAL 470 H 0.03 0.33 -0.17 -0.55 8.24 7.89 3faqA1 VAL 470 HA 0.04 0.06 0.48 -0.75 4.13 3.96 3faqA1 VAL 470 HB 0.08 0.02 0.18 -0.04 2.12 2.34 3faqA1 VAL 470 HG13 0.13 -0.00 -0.08 -0.04 0.97 0.98 3faqA1 VAL 470 HG23 0.07 0.05 0.05 -0.04 0.95 1.08 3faqA1 LEU 471 H 0.02 0.50 -0.01 -0.55 8.37 8.34 3faqA1 LEU 471 HA 0.01 0.11 0.50 -0.75 4.35 4.22 3faqA1 LEU 471 HB2 -0.01 0.10 0.14 -0.04 1.64 1.82 3faqA1 LEU 471 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 3faqA1 LEU 471 HG -0.05 0.17 -0.21 -0.04 1.64 1.51 3faqA1 LEU 471 HD13 -0.04 0.00 -0.10 -0.04 0.93 0.75 3faqA1 LEU 471 HD23 -0.08 -0.04 -0.08 -0.04 0.89 0.65 3faqA1 LYS 472 H 0.01 0.19 -0.61 -0.55 8.42 7.46 3faqA1 LYS 472 HA 0.01 0.02 0.32 -0.75 4.32 3.91 3faqA1 LYS 472 HB2 0.00 0.17 -0.20 -0.04 1.87 1.80 3faqA1 LYS 472 HB3 0.00 -0.12 0.26 -0.04 1.79 1.89 3faqA1 LYS 472 HG2 0.01 -0.09 0.07 -0.04 1.46 1.40 3faqA1 LYS 472 HG3 0.01 0.24 -0.08 -0.04 1.46 1.60 3faqA1 LYS 472 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 3faqA1 LYS 472 HD3 0.01 -0.09 0.03 -0.04 1.68 1.58 3faqA1 LYS 472 HE2 0.01 0.12 0.03 -0.04 2.99 3.12 3faqA1 LYS 472 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 3faqA1 ASN 473 H -0.00 0.27 -0.18 -0.55 8.53 8.07 3faqA1 ASN 473 HA -0.00 0.03 0.58 -0.75 4.76 4.60 3faqA1 ASN 473 HB2 -0.01 0.37 -0.27 -0.04 2.88 2.93 3faqA1 ASN 473 HB3 -0.01 -0.08 -0.01 -0.04 2.79 2.65 3faqA1 ASN 473 HD21 -0.01 -0.03 -0.00 -0.04 7.03 6.95 3faqA1 ASN 473 HD22 -0.01 0.16 0.02 -0.04 7.74 7.87 3faqA1 LYS 474 H -0.00 0.20 0.11 -0.55 8.42 8.18 3faqA1 LYS 474 HA -0.00 0.12 0.54 -0.75 4.32 4.23 3faqA1 LYS 474 HB2 0.00 0.01 0.16 -0.04 1.87 2.00 3faqA1 LYS 474 HB3 0.00 0.04 -0.05 -0.04 1.79 1.75 3faqA1 LYS 474 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 3faqA1 LYS 474 HG3 0.00 0.02 -0.03 -0.04 1.46 1.41 3faqA1 LYS 474 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 3faqA1 LYS 474 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 3faqA1 LYS 474 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 3faqA1 LYS 474 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 3faqA1 ILE 475 H -0.00 0.12 0.04 -0.55 8.25 7.86 3faqA1 ILE 475 HA -0.00 0.09 0.40 -0.75 4.18 3.92 3faqA1 ILE 475 HB 0.00 0.02 0.08 -0.04 1.89 1.95 3faqA1 ILE 475 HG12 0.00 0.02 0.01 -0.04 1.49 1.48 3faqA1 ILE 475 HG13 0.00 -0.09 0.08 -0.04 1.21 1.16 3faqA1 ILE 475 HG23 0.00 0.03 -0.08 -0.04 0.93 0.85 3faqA1 ILE 475 HD13 0.00 0.03 0.02 -0.04 0.88 0.89 3faqA1 LEU 476 H -0.01 0.07 -0.26 -0.55 8.37 7.63 3faqA1 LEU 476 HA -0.00 0.15 0.41 -0.75 4.35 4.15 3faqA1 LEU 476 HB2 -0.01 0.05 0.06 -0.04 1.64 1.70 3faqA1 LEU 476 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.60 3faqA1 LEU 476 HG -0.03 -0.08 -0.22 -0.04 1.64 1.26 3faqA1 LEU 476 HD13 -0.01 0.04 0.05 -0.04 0.93 0.97 3faqA1 LEU 476 HD23 -0.04 0.01 0.02 -0.04 0.89 0.84 3faqA1 ALA 477 H -0.01 0.32 -0.27 -0.55 8.40 7.89 3faqA1 ALA 477 HA -0.03 0.03 0.28 -0.75 4.34 3.87 3faqA1 ALA 477 HB3 -0.01 0.04 0.01 -0.04 1.41 1.41 3faqA1 LYS 478 H -0.00 0.50 -0.38 -0.55 8.42 7.98 3faqA1 LYS 478 HA -0.00 -0.07 0.37 -0.75 4.32 3.87 3faqA1 LYS 478 HB2 -0.00 0.21 0.12 -0.04 1.87 2.16 3faqA1 LYS 478 HB3 -0.00 0.12 0.06 -0.04 1.79 1.93 3faqA1 LYS 478 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.37 3faqA1 LYS 478 HG3 -0.00 -0.07 0.02 -0.04 1.46 1.36 3faqA1 LYS 478 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.63 3faqA1 LYS 478 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 3faqA1 LYS 478 HE2 -0.00 0.05 -0.21 -0.04 2.99 2.79 3faqA1 LYS 478 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.85 3faqA1 LYS 479 H 0.00 0.54 -0.13 -0.55 8.42 8.28 3faqA1 LYS 479 HA -0.00 0.02 0.51 -0.75 4.32 4.09 3faqA1 LYS 479 HB2 0.01 0.12 0.15 -0.04 1.87 2.10 3faqA1 LYS 479 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 3faqA1 LYS 479 HG2 0.00 -0.08 0.03 -0.04 1.46 1.37 3faqA1 LYS 479 HG3 0.00 0.21 0.12 -0.04 1.46 1.75 3faqA1 LYS 479 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 3faqA1 LYS 479 HD3 0.01 0.15 0.02 -0.04 1.68 1.82 3faqA1 LYS 479 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 3faqA1 LYS 479 HE3 0.01 -0.09 -0.01 -0.04 2.99 2.85 3faqA1 LEU 480 H 0.01 0.54 -0.18 -0.55 8.37 8.20 3faqA1 LEU 480 HA 0.13 0.02 0.35 -0.75 4.35 4.09 3faqA1 LEU 480 HB2 -0.00 0.20 0.11 -0.04 1.64 1.91 3faqA1 LEU 480 HB3 0.00 -0.04 -0.07 -0.04 1.64 1.49 3faqA1 LEU 480 HG -0.09 -0.07 -0.08 -0.04 1.64 1.36 3faqA1 LEU 480 HD13 0.13 -0.01 -0.06 -0.04 0.93 0.96 3faqA1 LEU 480 HD23 -0.08 0.03 -0.11 -0.04 0.89 0.68 3faqA1 MET 481 H 0.01 0.51 -0.14 -0.55 8.47 8.30 3faqA1 MET 481 HA 0.01 -0.04 0.16 -0.75 4.52 3.90 3faqA1 MET 481 HB2 -0.01 0.13 0.07 -0.04 2.15 2.29 3faqA1 MET 481 HB3 -0.03 -0.00 -0.10 -0.04 2.03 1.86 3faqA1 MET 481 HG2 -0.00 0.19 -0.02 -0.04 2.63 2.76 3faqA1 MET 481 HG3 -0.01 -0.15 -0.04 -0.04 2.56 2.33 3faqA1 MET 481 HE3 -0.01 0.06 -0.18 -0.04 2.10 1.92 3faqA1 ASP 482 H -0.01 0.36 -0.38 -0.55 8.40 7.82 3faqA1 ASP 482 HA -0.05 -0.00 0.37 -0.75 4.63 4.19 3faqA1 ASP 482 HB2 -0.02 0.20 0.16 -0.04 2.71 3.01 3faqA1 ASP 482 HB3 -0.03 -0.05 -0.00 -0.04 2.70 2.58 3faqA1 LEU 483 H -0.03 0.39 -0.21 -0.55 8.37 7.98 3faqA1 LEU 483 HA -0.13 0.11 0.69 -0.75 4.35 4.27 3faqA1 LEU 483 HB2 -0.18 0.07 0.08 -0.04 1.64 1.56 3faqA1 LEU 483 HB3 -0.33 -0.08 0.03 -0.04 1.64 1.21 3faqA1 LEU 483 HG -0.06 0.08 -0.03 -0.04 1.64 1.60 3faqA1 LEU 483 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 3faqA1 LEU 483 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 3faqA1 TYR 484 H 0.05 0.44 -0.09 -0.55 8.29 8.15 3faqA1 TYR 484 HA -0.04 0.26 0.90 -0.75 4.56 4.93 3faqA1 TYR 484 HB2 -0.04 0.10 -0.08 -0.04 3.06 2.99 3faqA1 TYR 484 HB3 -0.02 -0.04 -0.00 -0.04 2.98 2.87 3faqA1 TYR 484 HD2 -0.01 0.09 -0.07 -0.04 7.15 7.11 3faqA1 TYR 484 HE2 0.01 0.03 0.00 -0.04 6.85 6.86 3faqA1 LYS 485 H -0.11 0.63 -0.06 -0.55 8.42 8.32 3faqA1 LYS 485 HA -0.30 0.08 0.37 -0.75 4.32 3.72 3faqA1 LYS 485 HB2 -1.44 0.10 -0.06 -0.04 1.87 0.43 3faqA1 LYS 485 HB3 -1.69 -0.07 0.07 -0.04 1.79 0.05 3faqA1 LYS 485 HG2 -0.30 0.07 -0.41 -0.04 1.46 0.78 3faqA1 LYS 485 HG3 -0.64 -0.08 -0.08 -0.04 1.46 0.63 3faqA1 LYS 485 HD2 -0.30 -0.10 0.02 -0.04 1.69 1.27 3faqA1 LYS 485 HD3 -0.23 0.17 0.01 -0.04 1.68 1.58 3faqA1 LYS 485 HE2 -0.11 0.08 -0.06 -0.04 2.99 2.86 3faqA1 LYS 485 HE3 -0.08 -0.12 0.00 -0.04 2.99 2.75 3faqA1 THR 486 H 0.00 0.68 -0.73 -0.55 8.28 7.69 3faqA1 THR 486 HA 0.03 0.14 0.58 -0.75 4.39 4.38 3faqA1 THR 486 HB 0.25 0.16 -0.13 -0.04 4.32 4.56 3faqA1 THR 486 HG23 0.21 -0.04 0.03 -0.04 1.22 1.38 3faqA1 PRO 487 HA -0.03 0.07 0.38 -0.51 4.44 4.35 3faqA1 PRO 487 HB2 0.11 0.16 0.01 -0.04 2.28 2.52 3faqA1 PRO 487 HB3 0.08 0.02 0.06 -0.04 2.02 2.14 3faqA1 PRO 487 HG2 0.05 0.07 -0.19 -0.04 2.03 1.91 3faqA1 PRO 487 HG3 0.02 -0.01 -0.14 -0.04 2.03 1.86 3faqA1 PRO 487 HD2 0.06 0.15 0.13 -0.04 3.68 3.97 3faqA1 PRO 487 HD3 0.03 0.15 0.02 -0.04 3.65 3.81 3faqA1 ASP 488 H 0.06 0.10 -0.59 -0.55 8.40 7.43 3faqA1 ASP 488 HA 0.04 -0.04 0.40 -0.75 4.63 4.28 3faqA1 ASP 488 HB2 0.07 0.07 -0.02 -0.04 2.71 2.79 3faqA1 ASP 488 HB3 0.02 0.02 -0.03 -0.04 2.70 2.66 3faqA1 ASN 489 H 0.04 0.45 -0.21 -0.55 8.53 8.27 3faqA1 ASN 489 HA -0.03 0.13 0.68 -0.75 4.76 4.79 3faqA1 ASN 489 HB2 0.18 0.22 0.14 -0.04 2.88 3.39 3faqA1 ASN 489 HB3 0.20 -0.04 0.11 -0.04 2.79 3.02 3faqA1 ASN 489 HD21 0.16 0.69 0.13 -0.04 7.03 7.97 3faqA1 ASN 489 HD22 0.18 -0.02 -0.06 -0.04 7.74 7.80 3faqA1 ILE 490 H -0.16 0.18 -0.39 -0.55 8.25 7.33 3faqA1 ILE 490 HA -1.57 0.05 0.38 -0.75 4.18 2.28 3faqA1 ILE 490 HB -0.20 -0.03 0.08 -0.04 1.89 1.69 3faqA1 ILE 490 HG12 -0.51 0.04 -0.08 -0.04 1.49 0.89 3faqA1 ILE 490 HG13 -0.20 -0.06 0.09 -0.04 1.21 1.00 3faqA1 ILE 490 HG23 -0.47 0.04 -0.17 -0.04 0.93 0.28 3faqA1 ILE 490 HD13 -0.26 0.00 -0.06 -0.04 0.88 0.52 3faqA1 ASP 491 H -0.35 0.13 0.17 -0.55 8.40 7.80 3faqA1 ASP 491 HA 0.03 0.15 0.37 -0.75 4.63 4.43 3faqA1 ASP 491 HB2 0.16 -0.11 0.12 -0.04 2.71 2.84 3faqA1 ASP 491 HB3 0.10 -0.04 0.06 -0.04 2.70 2.77 3faqA1 ILE 492 H 0.09 0.31 0.09 -0.55 8.25 8.18 3faqA1 ILE 492 HA 0.18 0.04 0.26 -0.75 4.18 3.91 3faqA1 ILE 492 HB 0.17 0.24 0.03 -0.04 1.89 2.29 3faqA1 ILE 492 HG12 -0.62 0.03 -0.08 -0.04 1.49 0.78 3faqA1 ILE 492 HG13 -0.10 -0.02 -0.22 -0.04 1.21 0.83 3faqA1 ILE 492 HG23 -0.07 0.00 -0.05 -0.04 0.93 0.78 3faqA1 ILE 492 HD13 0.12 -0.01 -0.02 -0.04 0.88 0.93 3faqA1 TRP 493 H 0.22 0.09 -0.28 -0.55 7.97 7.45 3faqA1 TRP 493 HA 0.04 0.16 0.28 -0.75 4.62 4.35 3faqA1 TRP 493 HB2 0.08 0.05 0.02 -0.04 3.23 3.33 3faqA1 TRP 493 HB3 0.05 -0.12 0.03 -0.04 3.23 3.15 3faqA1 TRP 493 HD1 0.10 0.34 0.01 -0.04 7.22 7.63 3faqA1 TRP 493 HE1 0.02 0.04 -0.27 -0.04 10.20 9.95 3faqA1 TRP 493 HE3 0.08 -0.10 -0.08 -0.04 7.59 7.45 3faqA1 TRP 493 HZ2 0.19 0.03 -0.14 -0.04 7.44 7.48 3faqA1 TRP 493 HZ3 0.09 -0.03 -0.07 -0.04 7.13 7.08 3faqA1 TRP 493 HH2 0.12 -0.03 -0.12 -0.04 7.19 7.12 3faqA1 ILE 494 H 0.32 0.09 -0.09 -0.55 8.25 8.02 3faqA1 ILE 494 HA -0.50 0.09 0.33 -0.75 4.18 3.34 3faqA1 ILE 494 HB 0.24 -0.05 0.03 -0.04 1.89 2.07 3faqA1 ILE 494 HG12 -0.11 0.03 0.01 -0.04 1.49 1.38 3faqA1 ILE 494 HG13 -0.13 0.01 -0.04 -0.04 1.21 1.01 3faqA1 ILE 494 HG23 0.06 0.01 -0.18 -0.04 0.93 0.77 3faqA1 ILE 494 HD13 0.10 0.00 -0.08 -0.04 0.88 0.86 3faqA1 GLY 495 H -0.02 0.37 -0.67 -0.55 8.43 7.56 3faqA1 GLY 495 HA2 -0.36 -0.00 0.32 -0.51 4.01 3.46 3faqA1 GLY 495 HA3 -0.06 0.01 0.10 -0.51 4.01 3.56 3faqA1 GLY 496 H 0.03 0.95 0.08 -0.55 8.43 8.94 3faqA1 GLY 496 HA2 0.13 -0.06 0.38 -0.51 4.01 3.95 3faqA1 GLY 496 HA3 0.02 0.02 0.30 -0.51 4.01 3.85 3faqA1 ASN 497 H -0.22 0.40 -0.31 -0.55 8.53 7.85 3faqA1 ASN 497 HA -0.10 0.10 0.62 -0.75 4.76 4.63 3faqA1 ASN 497 HB2 -0.52 0.02 0.01 -0.04 2.88 2.35 3faqA1 ASN 497 HB3 -0.25 0.01 0.01 -0.04 2.79 2.52 3faqA1 ASN 497 HD21 -0.26 -0.07 -0.14 -0.04 7.03 6.53 3faqA1 ASN 497 HD22 -1.15 0.08 -0.14 -0.04 7.74 6.49 3faqA1 ALA 498 H -0.14 0.33 -0.31 -0.55 8.40 7.73 3faqA1 ALA 498 HA -0.09 0.09 0.53 -0.75 4.34 4.12 3faqA1 ALA 498 HB3 -0.12 -0.01 0.06 -0.04 1.41 1.30 3faqA1 GLU 499 H -0.04 0.10 -0.42 -0.55 8.60 7.70 3faqA1 GLU 499 HA 0.00 0.09 0.47 -0.75 4.29 4.10 3faqA1 GLU 499 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 3faqA1 GLU 499 HB3 0.04 0.07 0.04 -0.04 1.99 2.10 3faqA1 GLU 499 HG2 0.11 0.02 -0.05 -0.04 2.34 2.39 3faqA1 GLU 499 HG3 0.11 0.12 0.01 -0.04 2.34 2.54 3faqA1 PRO 500 HA -0.01 0.06 0.43 -0.51 4.44 4.41 3faqA1 PRO 500 HB2 0.00 0.05 -0.05 -0.04 2.28 2.25 3faqA1 PRO 500 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 3faqA1 PRO 500 HG2 0.01 0.00 0.02 -0.04 2.03 2.02 3faqA1 PRO 500 HG3 0.00 0.26 0.03 -0.04 2.03 2.29 3faqA1 PRO 500 HD2 0.02 0.00 0.17 -0.04 3.68 3.83 3faqA1 PRO 500 HD3 0.01 0.10 0.29 -0.04 3.65 4.01 3faqA1 MET 501 H -0.01 0.08 0.04 -0.55 8.47 8.03 3faqA1 MET 501 HA -0.01 0.03 -0.11 -0.75 4.52 3.67 3faqA1 MET 501 HB2 -0.01 -0.04 -0.02 -0.04 2.15 2.04 3faqA1 MET 501 HB3 -0.01 0.08 -0.23 -0.04 2.03 1.82 3faqA1 MET 501 HG2 -0.01 -0.03 -0.54 -0.04 2.63 2.00 3faqA1 MET 501 HG3 -0.00 -0.01 -0.10 -0.04 2.56 2.40 3faqA1 MET 501 HE3 0.04 -0.01 0.01 -0.04 2.10 2.10 3faqA1 VAL 502 H -0.01 0.48 0.15 -0.55 8.24 8.32 3faqA1 VAL 502 HA 0.01 0.09 0.49 -0.75 4.13 3.96 3faqA1 VAL 502 HB 0.03 -0.10 0.11 -0.04 2.12 2.12 3faqA1 VAL 502 HG13 0.04 0.06 -0.05 -0.04 0.97 0.98 3faqA1 VAL 502 HG23 0.00 0.02 -0.08 -0.04 0.95 0.86 3faqA1 GLU 503 H 0.00 0.11 0.13 -0.55 8.60 8.30 3faqA1 GLU 503 HA -0.01 0.07 0.40 -0.75 4.29 4.00 3faqA1 GLU 503 HB2 -0.00 0.03 0.19 -0.04 2.09 2.26 3faqA1 GLU 503 HB3 -0.00 -0.06 0.24 -0.04 1.99 2.12 3faqA1 GLU 503 HG2 -0.01 0.03 -0.09 -0.04 2.34 2.24 3faqA1 GLU 503 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 3faqA1 ARG 504 H -0.02 0.17 0.22 -0.55 8.46 8.27 3faqA1 ARG 504 HA -0.04 0.02 0.39 -0.75 4.34 3.96 3faqA1 ARG 504 HB2 -0.02 0.24 0.26 -0.04 1.90 2.34 3faqA1 ARG 504 HB3 -0.04 0.02 0.23 -0.04 1.80 1.97 3faqA1 ARG 504 HG2 -0.02 -0.06 -0.10 -0.04 1.67 1.44 3faqA1 ARG 504 HG3 -0.02 -0.02 -0.19 -0.04 1.67 1.39 3faqA1 ARG 504 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.11 3faqA1 ARG 504 HD3 -0.03 0.05 0.03 -0.04 3.22 3.23 3faqA1 GLY 505 H -0.03 0.36 -0.53 -0.55 8.43 7.69 3faqA1 GLY 505 HA2 -0.05 0.22 0.50 -0.51 4.01 4.17 3faqA1 GLY 505 HA3 -0.03 -0.03 -0.05 -0.51 4.01 3.39 3faqA1 ARG 506 H -0.05 0.66 0.27 -0.55 8.46 8.79 3faqA1 ARG 506 HA 0.01 0.13 0.76 -0.75 4.34 4.49 3faqA1 ARG 506 HB2 0.19 -0.03 0.13 -0.04 1.90 2.14 3faqA1 ARG 506 HB3 0.24 -0.06 0.20 -0.04 1.80 2.14 3faqA1 ARG 506 HG2 -0.08 0.20 -0.31 -0.04 1.67 1.43 3faqA1 ARG 506 HG3 -0.06 -0.07 -0.01 -0.04 1.67 1.50 3faqA1 ARG 506 HD2 0.08 -0.10 0.10 -0.04 3.22 3.26 3faqA1 ARG 506 HD3 -0.01 0.20 0.23 -0.04 3.22 3.60 3faqA1 VAL 507 H -0.08 0.21 0.20 -0.55 8.24 8.03 3faqA1 VAL 507 HA -0.11 0.22 0.67 -0.75 4.13 4.16 3faqA1 VAL 507 HB -0.23 -0.10 0.03 -0.04 2.12 1.78 3faqA1 VAL 507 HG13 -0.74 0.00 -0.28 -0.04 0.97 -0.09 3faqA1 VAL 507 HG23 -0.18 0.05 -0.20 -0.04 0.95 0.58 3faqA1 GLY 508 H -0.05 0.17 0.05 -0.55 8.43 8.04 3faqA1 GLY 508 HA2 -0.00 0.31 0.47 -0.51 4.01 4.28 3faqA1 GLY 508 HA3 0.00 0.09 0.22 -0.51 4.01 3.81 3faqA1 PRO 509 HA 0.10 0.08 0.42 -0.51 4.44 4.53 3faqA1 PRO 509 HB2 0.08 0.00 0.03 -0.04 2.28 2.35 3faqA1 PRO 509 HB3 0.10 0.06 0.07 -0.04 2.02 2.21 3faqA1 PRO 509 HG2 0.05 0.08 0.08 -0.04 2.03 2.20 3faqA1 PRO 509 HG3 0.05 0.04 0.07 -0.04 2.03 2.15 3faqA1 PRO 509 HD2 0.05 0.03 0.17 -0.04 3.68 3.89 3faqA1 PRO 509 HD3 0.03 0.42 0.20 -0.04 3.65 4.26 3faqA1 LEU 510 H 0.05 0.17 -0.12 -0.55 8.37 7.92 3faqA1 LEU 510 HA 0.03 0.14 0.39 -0.75 4.35 4.16 3faqA1 LEU 510 HB2 0.06 0.04 0.01 -0.04 1.64 1.71 3faqA1 LEU 510 HB3 0.07 0.02 0.06 -0.04 1.64 1.75 3faqA1 LEU 510 HG 0.03 -0.02 -0.31 -0.04 1.64 1.30 3faqA1 LEU 510 HD13 0.11 -0.01 -0.16 -0.04 0.93 0.84 3faqA1 LEU 510 HD23 0.07 -0.00 -0.13 -0.04 0.89 0.79 3faqA1 LEU 511 H -0.02 0.16 -0.16 -0.55 8.37 7.80 3faqA1 LEU 511 HA -0.07 0.01 0.39 -0.75 4.35 3.92 3faqA1 LEU 511 HB2 -0.08 -0.01 0.07 -0.04 1.64 1.58 3faqA1 LEU 511 HB3 -0.16 0.05 -0.10 -0.04 1.64 1.39 3faqA1 LEU 511 HG -0.03 0.09 0.04 -0.04 1.64 1.69 3faqA1 LEU 511 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.81 3faqA1 LEU 511 HD23 -0.05 0.07 -0.13 -0.04 0.89 0.75 3faqA1 ALA 512 H -0.07 0.53 -0.35 -0.55 8.40 7.96 3faqA1 ALA 512 HA -0.11 -0.01 0.30 -0.75 4.34 3.76 3faqA1 ALA 512 HB3 0.07 0.05 0.01 -0.04 1.41 1.50 3faqA1 CYS 513 H -0.25 0.41 -0.31 -0.55 8.50 7.81 3faqA1 CYS 513 HA -2.36 0.04 0.42 -0.75 4.58 1.92 3faqA1 CYS 513 HB2 -0.56 0.05 0.09 -0.04 2.97 2.51 3faqA1 CYS 513 HB3 -0.25 0.13 0.18 -0.04 2.97 2.98 3faqA1 LEU 514 H -0.16 0.47 -0.05 -0.55 8.37 8.09 3faqA1 LEU 514 HA 0.20 0.03 0.39 -0.75 4.35 4.22 3faqA1 LEU 514 HB2 -0.07 0.05 0.09 -0.04 1.64 1.67 3faqA1 LEU 514 HB3 -0.03 -0.10 -0.06 -0.04 1.64 1.41 3faqA1 LEU 514 HG -0.00 0.17 -0.01 -0.04 1.64 1.75 3faqA1 LEU 514 HD13 -0.39 -0.03 -0.11 -0.04 0.93 0.36 3faqA1 LEU 514 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 3faqA1 LEU 515 H -0.09 0.72 -0.21 -0.55 8.37 8.25 3faqA1 LEU 515 HA 0.23 -0.04 0.36 -0.75 4.35 4.15 3faqA1 LEU 515 HB2 -0.07 0.14 0.13 -0.04 1.64 1.80 3faqA1 LEU 515 HB3 0.10 -0.04 -0.10 -0.04 1.64 1.55 3faqA1 LEU 515 HG -0.07 -0.00 -0.07 -0.04 1.64 1.46 3faqA1 LEU 515 HD13 -0.23 -0.01 -0.19 -0.04 0.93 0.46 3faqA1 LEU 515 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.64 3faqA1 GLY 516 H -0.17 0.97 0.05 -0.55 8.43 8.74 3faqA1 GLY 516 HA2 0.17 -0.04 0.30 -0.51 4.01 3.93 3faqA1 GLY 516 HA3 0.01 0.07 0.27 -0.51 4.01 3.86 3faqA1 ARG 517 H -0.16 0.61 -0.28 -0.55 8.46 8.07 3faqA1 ARG 517 HA 0.11 0.08 0.40 -0.75 4.34 4.17 3faqA1 ARG 517 HB2 0.06 0.03 0.15 -0.04 1.90 2.10 3faqA1 ARG 517 HB3 -0.22 -0.07 -0.02 -0.04 1.80 1.46 3faqA1 ARG 517 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.65 3faqA1 ARG 517 HG3 -0.35 0.32 0.07 -0.04 1.67 1.67 3faqA1 ARG 517 HD2 -0.21 -0.07 -0.03 -0.04 3.22 2.86 3faqA1 ARG 517 HD3 -0.24 -0.03 -0.00 -0.04 3.22 2.91 3faqA1 GLN 518 H 0.30 0.46 -0.05 -0.55 8.47 8.63 3faqA1 GLN 518 HA 0.26 0.03 0.40 -0.75 4.36 4.29 3faqA1 GLN 518 HB2 0.08 -0.03 0.18 -0.04 2.15 2.34 3faqA1 GLN 518 HB3 -0.35 0.12 0.14 -0.04 2.02 1.88 3faqA1 GLN 518 HG2 -2.46 -0.07 -0.00 -0.04 2.40 -0.17 3faqA1 GLN 518 HG3 -1.01 0.05 -0.16 -0.04 2.39 1.24 3faqA1 GLN 518 HE21 -0.08 0.56 -0.05 -0.04 6.97 7.37 3faqA1 GLN 518 HE22 -0.24 -0.02 -0.06 -0.04 7.69 7.32 3faqA1 PHE 519 H 0.12 0.58 -0.23 -0.55 8.34 8.25 3faqA1 PHE 519 HA 0.10 0.01 0.54 -0.75 4.62 4.51 3faqA1 PHE 519 HB2 0.00 0.13 0.03 -0.04 3.15 3.27 3faqA1 PHE 519 HB3 -0.06 -0.02 -0.02 -0.04 3.06 2.92 3faqA1 PHE 519 HD2 0.11 0.04 -0.07 -0.04 7.28 7.32 3faqA1 PHE 519 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.22 3faqA1 PHE 519 HZ 0.10 -0.03 -0.08 -0.04 7.32 7.26 3faqA1 GLN 520 H 0.20 0.57 -0.16 -0.55 8.47 8.54 3faqA1 GLN 520 HA 0.22 0.03 0.60 -0.75 4.36 4.45 3faqA1 GLN 520 HB2 0.20 0.09 0.13 -0.04 2.15 2.53 3faqA1 GLN 520 HB3 0.16 0.12 0.21 -0.04 2.02 2.47 3faqA1 GLN 520 HG2 0.09 -0.15 0.10 -0.04 2.40 2.40 3faqA1 GLN 520 HG3 0.11 0.11 0.11 -0.04 2.39 2.68 3faqA1 GLN 520 HE21 0.02 -0.05 -0.10 -0.04 6.97 6.81 3faqA1 GLN 520 HE22 0.03 -0.08 -0.08 -0.04 7.69 7.52 3faqA1 GLN 521 H 0.11 0.38 -0.29 -0.55 8.47 8.13 3faqA1 GLN 521 HA 0.07 0.02 0.53 -0.75 4.36 4.22 3faqA1 GLN 521 HB2 0.12 0.13 0.14 -0.04 2.15 2.50 3faqA1 GLN 521 HB3 0.11 0.13 -0.03 -0.04 2.02 2.19 3faqA1 GLN 521 HG2 0.05 -0.10 -0.03 -0.04 2.40 2.28 3faqA1 GLN 521 HG3 0.05 0.09 -0.02 -0.04 2.39 2.47 3faqA1 GLN 521 HE21 -0.53 -0.08 -0.06 -0.04 6.97 6.26 3faqA1 GLN 521 HE22 -0.14 0.03 -0.06 -0.04 7.69 7.48 3faqA1 ILE 522 H 0.07 0.34 -0.07 -0.55 8.25 8.05 3faqA1 ILE 522 HA 0.12 0.14 0.57 -0.75 4.18 4.26 3faqA1 ILE 522 HB 0.18 -0.12 0.04 -0.04 1.89 1.94 3faqA1 ILE 522 HG12 0.11 0.07 0.18 -0.04 1.49 1.81 3faqA1 ILE 522 HG13 0.34 -0.05 -0.06 -0.04 1.21 1.39 3faqA1 ILE 522 HG23 -0.10 0.10 -0.05 -0.04 0.93 0.83 3faqA1 ILE 522 HD13 -0.14 -0.02 -0.05 -0.04 0.88 0.63 3faqA1 ARG 523 H -0.03 0.24 -0.39 -0.55 8.46 7.73 3faqA1 ARG 523 HA -0.87 0.05 0.60 -0.75 4.34 3.36 3faqA1 ARG 523 HB2 -1.20 0.01 0.09 -0.04 1.90 0.75 3faqA1 ARG 523 HB3 -0.36 0.15 0.14 -0.04 1.80 1.69 3faqA1 ARG 523 HG2 -2.70 -0.10 -0.07 -0.04 1.67 -1.24 3faqA1 ARG 523 HG3 -2.03 -0.02 0.00 -0.04 1.67 -0.43 3faqA1 ARG 523 HD2 -0.21 0.11 -0.05 -0.04 3.22 3.03 3faqA1 ARG 523 HD3 -0.05 -0.12 -0.17 -0.04 3.22 2.84 3faqA1 ASP 524 H -0.07 0.45 -0.06 -0.55 8.40 8.18 3faqA1 ASP 524 HA 0.09 0.04 0.38 -0.75 4.63 4.38 3faqA1 ASP 524 HB2 0.02 0.10 0.13 -0.04 2.71 2.92 3faqA1 ASP 524 HB3 -0.00 -0.09 0.08 -0.04 2.70 2.64 3faqA1 GLY 525 H 0.11 0.26 -0.46 -0.55 8.43 7.79 3faqA1 GLY 525 HA2 0.21 0.26 0.65 -0.51 4.01 4.62 3faqA1 GLY 525 HA3 0.21 0.12 0.22 -0.51 4.01 4.05 3faqA1 ASP 526 H 0.23 0.30 -0.60 -0.55 8.40 7.79 3faqA1 ASP 526 HA 0.15 0.08 0.70 -0.75 4.63 4.80 3faqA1 ASP 526 HB2 0.39 0.40 0.16 -0.04 2.71 3.62 3faqA1 ASP 526 HB3 0.39 -0.01 0.19 -0.04 2.70 3.24 3faqA1 ARG 527 H -0.21 0.22 0.06 -0.55 8.46 7.97 3faqA1 ARG 527 HA -1.24 0.07 0.35 -0.75 4.34 2.76 3faqA1 ARG 527 HB2 -0.84 -0.02 0.02 -0.04 1.90 1.01 3faqA1 ARG 527 HB3 -0.51 0.01 0.02 -0.04 1.80 1.29 3faqA1 ARG 527 HG2 -0.96 0.03 -0.07 -0.04 1.67 0.63 3faqA1 ARG 527 HG3 -0.77 -0.03 0.09 -0.04 1.67 0.92 3faqA1 ARG 527 HD2 -0.28 -0.03 0.01 -0.04 3.22 2.87 3faqA1 ARG 527 HD3 -0.26 -0.11 0.04 -0.04 3.22 2.85 3faqA1 PHE 528 H 0.03 -0.06 -0.56 -0.55 8.34 7.19 3faqA1 PHE 528 HA -0.04 0.34 0.88 -0.75 4.62 5.05 3faqA1 PHE 528 HB2 -0.07 -0.07 -0.05 -0.04 3.15 2.91 3faqA1 PHE 528 HB3 -0.01 0.02 0.07 -0.04 3.06 3.10 3faqA1 PHE 528 HD2 -0.15 -0.02 -0.10 -0.04 7.28 6.97 3faqA1 PHE 528 HE2 -0.11 0.05 -0.22 -0.04 7.38 7.06 3faqA1 PHE 528 HZ -0.09 0.08 -0.25 -0.04 7.32 7.03 3faqA1 TRP 529 H 0.30 0.44 -0.28 -0.55 7.97 7.89 3faqA1 TRP 529 HA 0.14 0.02 0.39 -0.75 4.62 4.41 3faqA1 TRP 529 HB2 0.04 0.28 0.19 -0.04 3.23 3.71 3faqA1 TRP 529 HB3 -0.03 -0.12 0.04 -0.04 3.23 3.07 3faqA1 TRP 529 HD1 -1.36 -0.07 -0.11 -0.04 7.22 5.63 3faqA1 TRP 529 HE1 -0.76 0.03 -0.04 -0.04 10.20 9.39 3faqA1 TRP 529 HE3 0.09 0.05 0.09 -0.04 7.59 7.78 3faqA1 TRP 529 HZ2 -0.47 0.03 -0.01 -0.04 7.44 6.95 3faqA1 TRP 529 HZ3 0.07 -0.00 0.03 -0.04 7.13 7.19 3faqA1 TRP 529 HH2 -0.88 0.02 0.05 -0.04 7.19 6.34 3faqA1 TRP 530 H -0.54 0.11 0.16 -0.55 7.97 7.15 3faqA1 TRP 530 HA 0.27 0.20 0.32 -0.75 4.62 4.65 3faqA1 TRP 530 HB2 -0.10 -0.01 0.07 -0.04 3.23 3.15 3faqA1 TRP 530 HB3 -0.21 0.03 0.15 -0.04 3.23 3.15 3faqA1 TRP 530 HD1 -1.69 -0.01 0.04 -0.04 7.22 5.52 3faqA1 TRP 530 HE1 -0.28 0.03 -0.08 -0.04 10.20 9.83 3faqA1 TRP 530 HE3 -0.23 -0.03 -0.14 -0.04 7.59 7.15 3faqA1 TRP 530 HZ2 -0.01 0.02 -0.06 -0.04 7.44 7.35 3faqA1 TRP 530 HZ3 -0.09 -0.06 -0.03 -0.04 7.13 6.90 3faqA1 TRP 530 HH2 -0.02 0.02 -0.06 -0.04 7.19 7.09 3faqA1 GLU 531 H -1.20 0.01 -0.33 -0.55 8.60 6.55 3faqA1 GLU 531 HA -0.74 0.13 0.57 -0.75 4.29 3.49 3faqA1 GLU 531 HB2 -0.67 -0.02 -0.06 -0.04 2.09 1.30 3faqA1 GLU 531 HB3 -0.22 0.01 -0.05 -0.04 1.99 1.69 3faqA1 GLU 531 HG2 -1.54 0.02 -0.06 -0.04 2.34 0.71 3faqA1 GLU 531 HG3 -2.77 -0.05 -0.10 -0.04 2.34 -0.62 3faqA1 ASN 532 H 0.10 0.18 -0.38 -0.55 8.53 7.88 3faqA1 ASN 532 HA 0.32 -0.03 0.38 -0.75 4.76 4.67 3faqA1 ASN 532 HB2 0.36 -0.07 0.03 -0.04 2.88 3.16 3faqA1 ASN 532 HB3 0.10 0.20 0.01 -0.04 2.79 3.06 3faqA1 ASN 532 HD21 -0.15 -0.09 0.01 -0.04 7.03 6.76 3faqA1 ASN 532 HD22 -0.19 0.38 0.02 -0.04 7.74 7.91 3faqA1 PRO 533 HA 0.02 -0.07 0.39 -0.51 4.44 4.27 3faqA1 PRO 533 HB2 0.01 0.01 0.10 -0.04 2.28 2.36 3faqA1 PRO 533 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 3faqA1 PRO 533 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 3faqA1 PRO 533 HG3 0.02 0.06 0.13 -0.04 2.03 2.20 3faqA1 PRO 533 HD2 0.06 0.02 0.19 -0.04 3.68 3.91 3faqA1 PRO 533 HD3 0.12 0.16 0.25 -0.04 3.65 4.14 3faqA1 GLY 534 H 0.01 0.09 0.18 -0.55 8.43 8.17 3faqA1 GLY 534 HA2 -0.01 -0.06 0.36 -0.51 4.01 3.78 3faqA1 GLY 534 HA3 -0.03 0.13 0.59 -0.51 4.01 4.19 3faqA1 VAL 535 H 0.01 0.38 -0.17 -0.55 8.24 7.92 3faqA1 VAL 535 HA -0.10 0.09 0.55 -0.75 4.13 3.92 3faqA1 VAL 535 HB 0.09 0.00 -0.01 -0.04 2.12 2.17 3faqA1 VAL 535 HG13 -0.15 0.00 -0.14 -0.04 0.97 0.64 3faqA1 VAL 535 HG23 -0.07 0.07 -0.07 -0.04 0.95 0.84 3faqA1 PHE 536 H 0.15 0.12 0.02 -0.55 8.34 8.08 3faqA1 PHE 536 HA 0.00 0.21 0.69 -0.75 4.62 4.77 3faqA1 PHE 536 HB2 0.10 0.06 -0.05 -0.04 3.15 3.23 3faqA1 PHE 536 HB3 -0.00 -0.20 0.10 -0.04 3.06 2.91 3faqA1 PHE 536 HD2 0.20 0.08 -0.00 -0.04 7.28 7.51 3faqA1 PHE 536 HE2 0.40 -0.03 -0.06 -0.04 7.38 7.65 3faqA1 PHE 536 HZ 0.25 0.23 0.02 -0.04 7.32 7.77 3faqA1 THR 537 H 0.00 0.12 0.17 -0.55 8.28 8.02 3faqA1 THR 537 HA 0.01 0.30 0.99 -0.75 4.39 4.93 3faqA1 THR 537 HB -0.05 -0.06 0.14 -0.04 4.32 4.31 3faqA1 THR 537 HG23 -0.05 0.06 -0.05 -0.04 1.22 1.14 3faqA1 GLU 538 H -0.00 0.24 0.18 -0.55 8.60 8.46 3faqA1 GLU 538 HA 0.01 0.11 0.35 -0.75 4.29 4.01 3faqA1 GLU 538 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.16 3faqA1 GLU 538 HB3 0.00 0.05 -0.08 -0.04 1.99 1.92 3faqA1 GLU 538 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 3faqA1 GLU 538 HG3 0.01 0.03 0.10 -0.04 2.34 2.43 3faqA1 LYS 539 H -0.04 0.01 -0.47 -0.55 8.42 7.37 3faqA1 LYS 539 HA -0.01 0.15 0.60 -0.75 4.32 4.30 3faqA1 LYS 539 HB2 -0.03 -0.02 0.06 -0.04 1.87 1.84 3faqA1 LYS 539 HB3 -0.08 0.05 0.05 -0.04 1.79 1.77 3faqA1 LYS 539 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 3faqA1 LYS 539 HG3 -0.01 0.01 0.07 -0.04 1.46 1.49 3faqA1 LYS 539 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 3faqA1 LYS 539 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 3faqA1 LYS 539 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 3faqA1 LYS 539 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 3faqA1 GLN 540 H -0.16 0.04 -0.02 -0.55 8.47 7.79 3faqA1 GLN 540 HA -0.40 0.09 0.43 -0.75 4.36 3.73 3faqA1 GLN 540 HB2 -0.19 -0.16 0.31 -0.04 2.15 2.07 3faqA1 GLN 540 HB3 -0.37 0.08 0.01 -0.04 2.02 1.70 3faqA1 GLN 540 HG2 -2.92 0.05 -0.05 -0.04 2.40 -0.55 3faqA1 GLN 540 HG3 -0.80 0.04 0.01 -0.04 2.39 1.60 3faqA1 GLN 540 HE21 -0.27 0.07 0.03 -0.04 6.97 6.76 3faqA1 GLN 540 HE22 -0.52 0.21 0.04 -0.04 7.69 7.38 3faqA1 ARG 541 H 0.02 0.58 -0.10 -0.55 8.46 8.41 3faqA1 ARG 541 HA 0.19 0.02 0.30 -0.75 4.34 4.10 3faqA1 ARG 541 HB2 0.09 0.05 -0.03 -0.04 1.90 1.97 3faqA1 ARG 541 HB3 0.28 0.01 -0.08 -0.04 1.80 1.97 3faqA1 ARG 541 HG2 0.32 0.03 -0.06 -0.04 1.67 1.92 3faqA1 ARG 541 HG3 0.14 -0.04 -0.22 -0.04 1.67 1.51 3faqA1 ARG 541 HD2 -0.34 -0.04 -0.07 -0.04 3.22 2.72 3faqA1 ARG 541 HD3 -0.13 0.19 -0.03 -0.04 3.22 3.21 3faqA1 ASP 542 H 0.03 0.25 -0.56 -0.55 8.40 7.57 3faqA1 ASP 542 HA 0.05 0.01 0.38 -0.75 4.63 4.32 3faqA1 ASP 542 HB2 0.02 0.12 0.21 -0.04 2.71 3.01 3faqA1 ASP 542 HB3 0.02 -0.02 -0.02 -0.04 2.70 2.64 3faqA1 SER 543 H 0.03 0.43 -0.27 -0.55 8.46 8.10 3faqA1 SER 543 HA -0.03 0.02 0.58 -0.75 4.49 4.31 3faqA1 SER 543 HB2 0.30 0.14 0.25 -0.04 3.95 4.60 3faqA1 SER 543 HB3 0.12 -0.06 0.03 -0.04 3.93 3.98 3faqA1 LEU 544 H -0.08 0.50 0.06 -0.55 8.37 8.30 3faqA1 LEU 544 HA -1.28 0.00 0.37 -0.75 4.35 2.69 3faqA1 LEU 544 HB2 -0.29 0.06 0.06 -0.04 1.64 1.43 3faqA1 LEU 544 HB3 -0.46 -0.03 -0.04 -0.04 1.64 1.07 3faqA1 LEU 544 HG 0.07 0.14 -0.09 -0.04 1.64 1.71 3faqA1 LEU 544 HD13 -0.70 -0.02 -0.09 -0.04 0.93 0.08 3faqA1 LEU 544 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.92 3faqA1 GLN 545 H -0.11 0.70 -0.17 -0.55 8.47 8.35 3faqA1 GLN 545 HA -0.14 -0.02 0.37 -0.75 4.36 3.81 3faqA1 GLN 545 HB2 0.06 0.20 0.11 -0.04 2.15 2.47 3faqA1 GLN 545 HB3 0.02 0.00 -0.08 -0.04 2.02 1.92 3faqA1 GLN 545 HG2 0.14 -0.04 0.03 -0.04 2.40 2.49 3faqA1 GLN 545 HG3 0.29 -0.04 0.04 -0.04 2.39 2.64 3faqA1 GLN 545 HE21 0.14 -0.04 -0.05 -0.04 6.97 6.97 3faqA1 GLN 545 HE22 0.20 -0.01 -0.02 -0.04 7.69 7.81 3faqA1 LYS 546 H -0.24 0.37 -0.82 -0.55 8.42 7.19 3faqA1 LYS 546 HA -0.04 0.11 0.68 -0.75 4.32 4.31 3faqA1 LYS 546 HB2 -0.14 0.23 0.09 -0.04 1.87 2.01 3faqA1 LYS 546 HB3 -0.06 -0.10 0.02 -0.04 1.79 1.61 3faqA1 LYS 546 HG2 -0.02 -0.07 -0.01 -0.04 1.46 1.32 3faqA1 LYS 546 HG3 -0.04 0.14 -0.01 -0.04 1.46 1.50 3faqA1 LYS 546 HD2 -0.04 0.04 0.09 -0.04 1.69 1.74 3faqA1 LYS 546 HD3 -0.02 -0.10 0.04 -0.04 1.68 1.56 3faqA1 LYS 546 HE2 -0.02 0.17 0.04 -0.04 2.99 3.14 3faqA1 LYS 546 HE3 -0.01 -0.11 0.03 -0.04 2.99 2.86 3faqA1 PHE 547 H -0.26 0.59 -0.15 -0.55 8.34 7.97 3faqA1 PHE 547 HA 0.02 -0.04 0.31 -0.75 4.62 4.16 3faqA1 PHE 547 HB2 -0.08 0.06 0.03 -0.04 3.15 3.12 3faqA1 PHE 547 HB3 0.22 -0.13 0.00 -0.04 3.06 3.11 3faqA1 PHE 547 HD2 -0.12 0.01 -0.01 -0.04 7.28 7.12 3faqA1 PHE 547 HE2 -0.17 -0.02 -0.08 -0.04 7.38 7.06 3faqA1 PHE 547 HZ -0.11 0.01 -0.04 -0.04 7.32 7.14 3faqA1 SER 548 H 0.28 0.24 0.21 -0.55 8.46 8.65 3faqA1 SER 548 HA 0.10 0.11 0.46 -0.75 4.49 4.41 3faqA1 SER 548 HB2 0.04 -0.07 0.16 -0.04 3.95 4.04 3faqA1 SER 548 HB3 0.05 0.37 -0.05 -0.04 3.93 4.25 3faqA1 PHE 549 H 0.18 0.22 0.12 -0.55 8.34 8.31 3faqA1 PHE 549 HA 0.14 0.11 0.42 -0.75 4.62 4.54 3faqA1 PHE 549 HB2 -0.15 0.03 0.08 -0.04 3.15 3.06 3faqA1 PHE 549 HB3 -0.14 0.00 -0.03 -0.04 3.06 2.86 3faqA1 PHE 549 HD2 -0.19 0.01 -0.10 -0.04 7.28 6.95 3faqA1 PHE 549 HE2 0.20 0.02 -0.05 -0.04 7.38 7.51 3faqA1 PHE 549 HZ 0.12 0.01 -0.04 -0.04 7.32 7.37 3faqA1 SER 550 H 0.07 0.08 -0.22 -0.55 8.46 7.85 3faqA1 SER 550 HA 0.03 0.08 0.32 -0.75 4.49 4.16 3faqA1 SER 550 HB2 -0.01 -0.01 -0.02 -0.04 3.95 3.87 3faqA1 SER 550 HB3 -0.02 0.07 -0.11 -0.04 3.93 3.83 3faqA1 ARG 551 H 0.00 0.12 -0.28 -0.55 8.46 7.75 3faqA1 ARG 551 HA -0.04 0.09 0.32 -0.75 4.34 3.95 3faqA1 ARG 551 HB2 0.01 0.15 0.04 -0.04 1.90 2.06 3faqA1 ARG 551 HB3 0.02 0.01 0.08 -0.04 1.80 1.87 3faqA1 ARG 551 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 3faqA1 ARG 551 HG3 -0.05 -0.08 -0.13 -0.04 1.67 1.38 3faqA1 ARG 551 HD2 -0.02 0.03 -0.18 -0.04 3.22 3.01 3faqA1 ARG 551 HD3 -0.02 -0.05 -0.06 -0.04 3.22 3.05 3faqA1 LEU 552 H -0.14 0.29 -0.25 -0.55 8.37 7.72 3faqA1 LEU 552 HA -0.28 0.04 0.30 -0.75 4.35 3.65 3faqA1 LEU 552 HB2 -0.42 -0.01 0.09 -0.04 1.64 1.25 3faqA1 LEU 552 HB3 -0.69 0.13 0.09 -0.04 1.64 1.13 3faqA1 LEU 552 HG -0.39 0.03 -0.15 -0.04 1.64 1.08 3faqA1 LEU 552 HD13 -0.76 -0.00 -0.05 -0.04 0.93 0.08 3faqA1 LEU 552 HD23 -0.56 -0.02 -0.11 -0.04 0.89 0.16 3faqA1 ILE 553 H -0.23 0.42 -0.35 -0.55 8.25 7.54 3faqA1 ILE 553 HA -0.16 -0.01 0.31 -0.75 4.18 3.57 3faqA1 ILE 553 HB -0.03 0.19 0.09 -0.04 1.89 2.10 3faqA1 ILE 553 HG12 -0.04 -0.07 -0.04 -0.04 1.49 1.31 3faqA1 ILE 553 HG13 -0.26 0.16 0.03 -0.04 1.21 1.10 3faqA1 ILE 553 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.68 3faqA1 ILE 553 HD13 0.19 -0.03 -0.08 -0.04 0.88 0.92 3faqA1 CYS 554 H -0.07 0.45 -0.11 -0.55 8.50 8.22 3faqA1 CYS 554 HA -0.02 0.09 0.40 -0.75 4.58 4.30 3faqA1 CYS 554 HB2 -0.04 0.06 0.16 -0.04 2.97 3.11 3faqA1 CYS 554 HB3 -0.01 -0.04 -0.00 -0.04 2.97 2.88 3faqA1 ASP 555 H -0.10 0.63 -0.10 -0.55 8.40 8.29 3faqA1 ASP 555 HA -0.06 0.10 0.58 -0.75 4.63 4.49 3faqA1 ASP 555 HB2 -0.12 0.03 0.01 -0.04 2.71 2.59 3faqA1 ASP 555 HB3 -0.08 -0.05 0.13 -0.04 2.70 2.65 3faqA1 ASN 556 H -0.12 0.29 -0.41 -0.55 8.53 7.74 3faqA1 ASN 556 HA -0.13 0.18 0.94 -0.75 4.76 5.00 3faqA1 ASN 556 HB2 -0.17 0.09 0.05 -0.04 2.88 2.81 3faqA1 ASN 556 HB3 -0.14 -0.11 0.18 -0.04 2.79 2.68 3faqA1 ASN 556 HD21 -0.20 -0.09 -0.12 -0.04 7.03 6.58 3faqA1 ASN 556 HD22 -0.20 0.45 -0.00 -0.04 7.74 7.94 3faqA1 THR 557 H -0.14 0.51 0.09 -0.55 8.28 8.19 3faqA1 THR 557 HA -0.26 0.08 0.57 -0.75 4.39 4.02 3faqA1 THR 557 HB -0.11 -0.18 0.14 -0.04 4.32 4.13 3faqA1 THR 557 HG23 -0.11 0.02 -0.24 -0.04 1.22 0.85 3faqA1 HIS 558 H -0.07 0.05 0.11 -0.55 8.41 7.95 3faqA1 HIS 558 HA 0.00 0.35 0.76 -0.75 4.63 4.99 3faqA1 HIS 558 HB2 0.05 -0.08 0.10 -0.04 3.26 3.29 3faqA1 HIS 558 HB3 0.02 -0.02 0.18 -0.04 3.20 3.34 3faqA1 HIS 558 HD2 0.00 0.07 -0.06 -0.04 6.97 6.94 3faqA1 HIS 558 HE1 0.11 0.25 0.11 -0.04 7.75 8.18 3faqA1 ILE 559 H 0.01 0.09 -0.39 -0.55 8.25 7.41 3faqA1 ILE 559 HA 0.05 0.01 0.46 -0.75 4.18 3.94 3faqA1 ILE 559 HB 0.06 0.06 -0.20 -0.04 1.89 1.78 3faqA1 ILE 559 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 3faqA1 ILE 559 HG13 0.02 0.03 -0.09 -0.04 1.21 1.13 3faqA1 ILE 559 HG23 0.14 -0.04 -0.02 -0.04 0.93 0.97 3faqA1 ILE 559 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.72 3faqA1 THR 560 H 0.11 0.01 0.21 -0.55 8.28 8.07 3faqA1 THR 560 HA 0.07 0.27 0.91 -0.75 4.39 4.89 3faqA1 THR 560 HB 0.07 -0.09 0.10 -0.04 4.32 4.36 3faqA1 THR 560 HG23 0.06 0.06 -0.12 -0.04 1.22 1.18 3faqA1 LYS 561 H 0.21 0.03 0.12 -0.55 8.42 8.22 3faqA1 LYS 561 HA 0.18 0.34 0.98 -0.75 4.32 5.07 3faqA1 LYS 561 HB2 0.39 -0.02 0.09 -0.04 1.87 2.29 3faqA1 LYS 561 HB3 0.30 0.09 -0.12 -0.04 1.79 2.03 3faqA1 LYS 561 HG2 0.14 0.02 -0.45 -0.04 1.46 1.14 3faqA1 LYS 561 HG3 0.20 -0.05 -0.09 -0.04 1.46 1.48 3faqA1 LYS 561 HD2 0.21 0.00 -0.07 -0.04 1.69 1.80 3faqA1 LYS 561 HD3 0.12 0.10 -0.18 -0.04 1.68 1.68 3faqA1 LYS 561 HE2 0.10 -0.03 -0.07 -0.04 2.99 2.95 3faqA1 LYS 561 HE3 0.06 0.01 -0.06 -0.04 2.99 2.96 3faqA1 VAL 562 H 0.16 0.48 0.12 -0.55 8.24 8.45 3faqA1 VAL 562 HA 0.36 0.17 0.75 -0.75 4.13 4.67 3faqA1 VAL 562 HB 0.05 0.04 -0.02 -0.04 2.12 2.15 3faqA1 VAL 562 HG13 0.15 -0.02 -0.39 -0.04 0.97 0.66 3faqA1 VAL 562 HG23 0.02 0.00 -0.26 -0.04 0.95 0.67 3faqA1 PRO 563 HA -0.45 0.28 0.51 -0.51 4.44 4.27 3faqA1 PRO 563 HB2 -0.25 -0.04 -0.22 -0.04 2.28 1.73 3faqA1 PRO 563 HB3 -0.79 0.09 -0.07 -0.04 2.02 1.21 3faqA1 PRO 563 HG2 -0.14 -0.13 -0.07 -0.04 2.03 1.66 3faqA1 PRO 563 HG3 -0.18 0.18 0.01 -0.04 2.03 2.00 3faqA1 PRO 563 HD2 -0.02 0.06 0.15 -0.04 3.68 3.83 3faqA1 PRO 563 HD3 -0.43 0.18 0.07 -0.04 3.65 3.43 3faqA1 LEU 564 H -0.19 0.27 0.16 -0.55 8.37 8.06 3faqA1 LEU 564 HA -0.19 0.12 0.54 -0.75 4.35 4.06 3faqA1 LEU 564 HB2 -0.18 0.04 0.14 -0.04 1.64 1.59 3faqA1 LEU 564 HB3 -0.56 0.02 -0.01 -0.04 1.64 1.04 3faqA1 LEU 564 HG -0.24 -0.00 0.09 -0.04 1.64 1.44 3faqA1 LEU 564 HD13 -0.11 0.03 -0.03 -0.04 0.93 0.78 3faqA1 LEU 564 HD23 -0.08 0.01 0.02 -0.04 0.89 0.80 3faqA1 HIS 565 H -0.09 0.13 -0.36 -0.55 8.41 7.54 3faqA1 HIS 565 HA 0.03 0.14 0.68 -0.75 4.63 4.73 3faqA1 HIS 565 HB2 -0.01 0.01 0.13 -0.04 3.26 3.36 3faqA1 HIS 565 HB3 0.03 0.02 0.09 -0.04 3.20 3.29 3faqA1 HIS 565 HD2 -0.02 -0.02 -0.07 -0.04 6.97 6.82 3faqA1 HIS 565 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 3faqA1 ALA 566 H 0.02 0.14 -0.11 -0.55 8.40 7.90 3faqA1 ALA 566 HA -0.08 0.14 0.29 -0.75 4.34 3.94 3faqA1 ALA 566 HB3 -0.16 0.00 -0.02 -0.04 1.41 1.19 3faqA1 PHE 567 H 0.23 0.03 -0.30 -0.55 8.34 7.74 3faqA1 PHE 567 HA 0.05 0.03 0.48 -0.75 4.62 4.43 3faqA1 PHE 567 HB2 0.03 0.03 -0.00 -0.04 3.15 3.17 3faqA1 PHE 567 HB3 0.11 0.07 0.03 -0.04 3.06 3.23 3faqA1 PHE 567 HD2 0.15 -0.03 -0.06 -0.04 7.28 7.31 3faqA1 PHE 567 HE2 -0.17 -0.02 -0.08 -0.04 7.38 7.08 3faqA1 PHE 567 HZ -1.25 -0.03 -0.11 -0.04 7.32 5.89 3faqA1 GLN 568 H 0.11 0.25 -0.24 -0.55 8.47 8.04 3faqA1 GLN 568 HA 0.01 0.25 0.65 -0.75 4.36 4.52 3faqA1 GLN 568 HB2 -0.01 -0.02 0.08 -0.04 2.15 2.16 3faqA1 GLN 568 HB3 0.01 -0.01 0.02 -0.04 2.02 2.00 3faqA1 GLN 568 HG2 0.09 0.05 0.04 -0.04 2.40 2.54 3faqA1 GLN 568 HG3 0.03 0.04 -0.37 -0.04 2.39 2.06 3faqA1 GLN 568 HE21 0.00 -0.06 -0.00 -0.04 6.97 6.86 3faqA1 GLN 568 HE22 0.02 0.17 -0.10 -0.04 7.69 7.75 3faqA1 ALA 569 H 0.00 0.10 -0.09 -0.55 8.40 7.87 3faqA1 ALA 569 HA 0.04 0.10 0.30 -0.75 4.34 4.03 3faqA1 ALA 569 HB3 0.02 -0.03 -0.04 -0.04 1.41 1.32 3faqA1 ASN 570 H 0.07 0.34 0.15 -0.55 8.53 8.54 3faqA1 ASN 570 HA 0.05 0.08 0.97 -0.75 4.76 5.11 3faqA1 ASN 570 HB2 -0.04 0.16 0.09 -0.04 2.88 3.05 3faqA1 ASN 570 HB3 -0.23 -0.08 -0.17 -0.04 2.79 2.28 3faqA1 ASN 570 HD21 0.01 -0.04 -0.13 -0.04 7.03 6.82 3faqA1 ASN 570 HD22 -0.02 -0.04 -0.03 -0.04 7.74 7.61 3faqA1 ASN 571 H 0.13 0.11 0.10 -0.55 8.53 8.32 3faqA1 ASN 571 HA 0.17 0.21 0.73 -0.75 4.76 5.12 3faqA1 ASN 571 HB2 0.09 -0.06 0.11 -0.04 2.88 2.98 3faqA1 ASN 571 HB3 0.09 0.04 -0.04 -0.04 2.79 2.83 3faqA1 ASN 571 HD21 0.03 0.03 -0.04 -0.04 7.03 7.01 3faqA1 ASN 571 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.70 3faqA1 TYR 572 H 0.15 0.24 0.19 -0.55 8.29 8.32 3faqA1 TYR 572 HA -0.03 0.05 0.71 -0.75 4.56 4.55 3faqA1 TYR 572 HB2 -1.12 0.06 -0.01 -0.04 3.06 1.95 3faqA1 TYR 572 HB3 -0.31 0.04 0.11 -0.04 2.98 2.78 3faqA1 TYR 572 HD2 -1.23 -0.01 -0.20 -0.04 7.15 5.66 3faqA1 TYR 572 HE2 -0.13 -0.03 -0.05 -0.04 6.85 6.59 3faqA1 PRO 573 HA -0.71 0.05 0.37 -0.51 4.44 3.64 3faqA1 PRO 573 HB2 -0.63 0.09 0.08 -0.04 2.28 1.79 3faqA1 PRO 573 HB3 -2.27 0.05 0.04 -0.04 2.02 -0.21 3faqA1 PRO 573 HG2 -0.21 0.03 -0.03 -0.04 2.03 1.78 3faqA1 PRO 573 HG3 -0.25 0.03 0.02 -0.04 2.03 1.78 3faqA1 PRO 573 HD2 -0.08 0.03 0.32 -0.04 3.68 3.92 3faqA1 PRO 573 HD3 -0.07 0.16 0.01 -0.04 3.65 3.70 3faqA1 HIS 574 H 0.05 0.13 -0.10 -0.55 8.41 7.95 3faqA1 HIS 574 HA -0.05 0.05 0.36 -0.75 4.63 4.24 3faqA1 HIS 574 HB2 -0.02 -0.01 0.08 -0.04 3.26 3.28 3faqA1 HIS 574 HB3 0.01 -0.04 0.11 -0.04 3.20 3.23 3faqA1 HIS 574 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.89 3faqA1 HIS 574 HE1 0.00 0.00 -0.06 -0.04 7.75 7.65 3faqA1 ASP 575 H 0.22 0.30 -0.02 -0.55 8.40 8.35 3faqA1 ASP 575 HA -0.04 0.06 0.35 -0.75 4.63 4.24 3faqA1 ASP 575 HB2 0.08 0.11 -0.07 -0.04 2.71 2.78 3faqA1 ASP 575 HB3 -0.04 -0.06 0.09 -0.04 2.70 2.65 3faqA1 PHE 576 H 0.16 0.28 -0.74 -0.55 8.34 7.49 3faqA1 PHE 576 HA -0.04 0.10 0.64 -0.75 4.62 4.55 3faqA1 PHE 576 HB2 -0.23 -0.01 -0.00 -0.04 3.15 2.87 3faqA1 PHE 576 HB3 -0.00 -0.00 -0.25 -0.04 3.06 2.76 3faqA1 PHE 576 HD2 -0.01 0.03 -0.55 -0.04 7.28 6.70 3faqA1 PHE 576 HE2 0.02 0.07 -0.35 -0.04 7.38 7.08 3faqA1 PHE 576 HZ -0.04 0.07 -0.28 -0.04 7.32 7.02 3faqA1 VAL 577 H -0.02 0.36 0.14 -0.55 8.24 8.16 3faqA1 VAL 577 HA -0.01 0.17 0.80 -0.75 4.13 4.34 3faqA1 VAL 577 HB -0.02 -0.09 0.12 -0.04 2.12 2.09 3faqA1 VAL 577 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.78 3faqA1 VAL 577 HG23 -0.05 0.02 -0.12 -0.04 0.95 0.75 3faqA1 ASP 578 H 0.01 0.10 0.16 -0.55 8.40 8.13 3faqA1 ASP 578 HA 0.07 0.33 0.88 -0.75 4.63 5.16 3faqA1 ASP 578 HB2 0.03 0.04 0.09 -0.04 2.71 2.83 3faqA1 ASP 578 HB3 0.02 -0.06 0.14 -0.04 2.70 2.76 3faqA1 CYS 579 H 0.05 0.72 0.30 -0.55 8.50 9.02 3faqA1 CYS 579 HA 0.02 0.03 0.21 -0.75 4.58 4.08 3faqA1 CYS 579 HB2 0.03 -0.02 0.14 -0.04 2.97 3.07 3faqA1 CYS 579 HB3 0.01 0.03 0.02 -0.04 2.97 2.99 3faqA1 SER 580 H 0.01 -0.02 -0.66 -0.55 8.46 7.24 3faqA1 SER 580 HA 0.00 0.10 0.40 -0.75 4.49 4.24 3faqA1 SER 580 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 3faqA1 SER 580 HB3 0.01 -0.01 0.05 -0.04 3.93 3.94 3faqA1 THR 581 H -0.00 0.80 -0.13 -0.55 8.28 8.39 3faqA1 THR 581 HA -0.01 0.16 0.73 -0.75 4.39 4.51 3faqA1 THR 581 HB -0.02 0.04 0.05 -0.04 4.32 4.35 3faqA1 THR 581 HG23 -0.02 -0.01 0.12 -0.04 1.22 1.27 3faqA1 VAL 582 H -0.01 0.46 -0.43 -0.55 8.24 7.71 3faqA1 VAL 582 HA -0.03 0.14 0.94 -0.75 4.13 4.42 3faqA1 VAL 582 HB -0.02 0.05 -0.07 -0.04 2.12 2.05 3faqA1 VAL 582 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.81 3faqA1 VAL 582 HG23 -0.02 -0.00 -0.30 -0.04 0.95 0.58 3faqA1 ASP 583 H -0.02 0.12 0.08 -0.55 8.40 8.03 3faqA1 ASP 583 HA -0.01 -0.04 0.35 -0.75 4.63 4.17 3faqA1 ASP 583 HB2 -0.01 0.06 0.13 -0.04 2.71 2.85 3faqA1 ASP 583 HB3 -0.02 0.10 -0.01 -0.04 2.70 2.73 3faqA1 LYS 584 H -0.01 0.05 0.17 -0.55 8.42 8.07 3faqA1 LYS 584 HA -0.02 0.13 0.66 -0.75 4.32 4.34 3faqA1 LYS 584 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.86 3faqA1 LYS 584 HB3 -0.02 0.01 -0.13 -0.04 1.79 1.61 3faqA1 LYS 584 HG2 -0.02 0.02 0.02 -0.04 1.46 1.43 3faqA1 LYS 584 HG3 -0.01 0.08 0.00 -0.04 1.46 1.49 3faqA1 LYS 584 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 3faqA1 LYS 584 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 3faqA1 LYS 584 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.92 3faqA1 LYS 584 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 3faqA1 LEU 585 H -0.02 0.14 0.06 -0.55 8.37 8.00 3faqA1 LEU 585 HA -0.11 0.18 0.50 -0.75 4.35 4.16 3faqA1 LEU 585 HB2 0.05 0.01 -0.00 -0.04 1.64 1.66 3faqA1 LEU 585 HB3 -0.02 -0.03 0.13 -0.04 1.64 1.68 3faqA1 LEU 585 HG -0.15 -0.05 -0.35 -0.04 1.64 1.05 3faqA1 LEU 585 HD13 -0.47 0.01 -0.22 -0.04 0.93 0.22 3faqA1 LEU 585 HD23 0.19 -0.00 -0.07 -0.04 0.89 0.97 3faqA1 ASP 586 H -0.04 0.28 0.14 -0.55 8.40 8.24 3faqA1 ASP 586 HA 0.01 0.04 0.52 -0.75 4.63 4.45 3faqA1 ASP 586 HB2 0.01 0.07 0.10 -0.04 2.71 2.85 3faqA1 ASP 586 HB3 0.04 0.04 0.21 -0.04 2.70 2.95 3faqA1 LEU 587 H 0.01 0.24 0.18 -0.55 8.37 8.25 3faqA1 LEU 587 HA 0.13 0.16 0.61 -0.75 4.35 4.50 3faqA1 LEU 587 HB2 -0.04 0.02 0.06 -0.04 1.64 1.63 3faqA1 LEU 587 HB3 -0.03 0.01 0.08 -0.04 1.64 1.66 3faqA1 LEU 587 HG -0.19 0.07 -0.05 -0.04 1.64 1.43 3faqA1 LEU 587 HD13 -0.21 0.00 -0.04 -0.04 0.93 0.64 3faqA1 LEU 587 HD23 -0.81 -0.00 -0.11 -0.04 0.89 -0.07 3faqA1 SER 588 H 0.13 0.05 -0.36 -0.55 8.46 7.73 3faqA1 SER 588 HA 0.10 0.12 0.44 -0.75 4.49 4.40 3faqA1 SER 588 HB2 0.05 0.00 0.01 -0.04 3.95 3.97 3faqA1 SER 588 HB3 0.05 -0.00 0.06 -0.04 3.93 4.00 3faqA1 PRO 589 HA 0.02 0.07 0.38 -0.51 4.44 4.39 3faqA1 PRO 589 HB2 -0.20 0.05 -0.13 -0.04 2.28 1.96 3faqA1 PRO 589 HB3 -0.11 -0.13 -0.07 -0.04 2.02 1.67 3faqA1 PRO 589 HG2 0.08 0.16 -0.07 -0.04 2.03 2.17 3faqA1 PRO 589 HG3 0.04 -0.01 -0.05 -0.04 2.03 1.97 3faqA1 PRO 589 HD2 0.38 0.33 -0.11 -0.04 3.68 4.23 3faqA1 PRO 589 HD3 0.14 -0.04 -0.02 -0.04 3.65 3.69 3faqA1 TRP 590 H 0.47 0.28 -0.94 -0.55 7.97 7.24 3faqA1 TRP 590 HA 0.14 0.11 0.70 -0.75 4.62 4.82 3faqA1 TRP 590 HB2 0.08 0.24 0.03 -0.04 3.23 3.55 3faqA1 TRP 590 HB3 0.17 -0.02 0.06 -0.04 3.23 3.40 3faqA1 TRP 590 HD1 0.34 0.01 0.01 -0.04 7.22 7.53 3faqA1 TRP 590 HE1 0.31 0.04 -0.01 -0.04 10.20 10.50 3faqA1 TRP 590 HE3 0.05 -0.04 -0.16 -0.04 7.59 7.40 3faqA1 TRP 590 HZ2 0.22 0.03 -0.04 -0.04 7.44 7.61 3faqA1 TRP 590 HZ3 -0.03 0.12 0.03 -0.04 7.13 7.20 3faqA1 TRP 590 HH2 -0.11 -0.01 -0.04 -0.04 7.19 6.99 3faqA1 ALA 591 H 0.12 0.40 -0.10 -0.55 8.40 8.28 3faqA1 ALA 591 HA -0.06 0.10 0.45 -0.75 4.34 4.07 3faqA1 ALA 591 HB3 0.01 -0.03 0.11 -0.04 1.41 1.46 3faqA1 SER 592 H -0.10 0.26 0.19 -0.55 8.46 8.26 3faqA1 SER 592 HA 0.02 0.11 0.76 -0.75 4.49 4.63 3faqA1 SER 592 HB2 -0.03 0.16 -0.27 -0.04 3.95 3.77 3faqA1 SER 592 HB3 -0.02 -0.07 0.01 -0.04 3.93 3.80 3faqA1 ARG 593 H 0.02 0.27 0.12 -0.55 8.46 8.32 3faqA1 ARG 593 HA -0.07 0.12 0.90 -0.75 4.34 4.54 3faqA1 ARG 593 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 3faqA1 ARG 593 HB3 -0.03 -0.07 -0.02 -0.04 1.80 1.64 3faqA1 ARG 593 HG2 -0.06 0.05 0.03 -0.04 1.67 1.65 3faqA1 ARG 593 HG3 -0.03 0.01 -0.31 -0.04 1.67 1.30 3faqA1 ARG 593 HD2 -0.03 0.03 -0.04 -0.04 3.22 3.15 3faqA1 ARG 593 HD3 -0.02 -0.00 -0.05 -0.04 3.22 3.11 3faqA1 GLU 594 H -0.07 0.12 0.11 -0.55 8.60 8.21 3faqA1 GLU 594 HA 0.03 0.17 0.47 -0.75 4.29 4.20 3faqA1 GLU 594 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.06 3faqA1 GLU 594 HB3 0.02 0.05 0.01 -0.04 1.99 2.02 3faqA1 GLU 594 HG2 0.00 0.05 0.00 -0.04 2.34 2.35 3faqA1 GLU 594 HG3 -0.02 0.00 -0.03 -0.04 2.34 2.25 3faqA1 ASN 595 H -0.02 0.06 -0.03 -0.55 8.53 8.00 3faqA1 ASN 595 HA -0.00 0.05 0.13 -0.75 4.76 4.19 3faqA1 ASN 595 HB2 -0.01 0.02 -0.01 -0.04 2.88 2.84 3faqA1 ASN 595 HB3 -0.01 0.03 0.05 -0.04 2.79 2.82 3faqA1 ASN 595 HD21 -0.03 0.02 0.02 -0.04 7.03 7.00 3faqA1 ASN 595 HD22 -0.02 0.02 0.01 -0.04 7.74 7.70